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Chemical ID: 3987635

CC(Cc1c(c(n(n1)c2ccc(cc2)C(C)(C)C)c3ccccc3)C(=O)O)CC(C)(C)C

Chemical ID:

3987635

Name [?]:

5-phenyl-1-(4-tert-butylphenyl)-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid

SMILES [?]:

CC(Cc1c(c(n(n1)c2ccc(cc2)C(C)(C)C)c3ccccc3)C(=O)O)CC(C)(C)C

InChi [?]:

InChI=1/C28H36N2O2/c1-19(18-27(2,3)4)17-23-24(26(31)32)25(20-11-9-8-10-12-20)30(29-23)22-15-13-21(14-16-22)28(5,6)7/h8-16,19H,17-18H2,1-7H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,30,31,32,16,17,18,22,21,23,20,24,11,13,10,14,3,28,2,19,12,9,4,5,6,25,29,15,8,7,26,27/E:(2,3,4)(5,6,7)(9,10)(11,12)(13,14)(15,16)(31,32)/rA:32cCCCCCCNNCCCCCCCCCCCCCCCCCOOCCCCC/rB:s1;s2;s3;s4;d5;s6;d4s7;s7;s9;d10;s11;d12;d9s13;s12;s15;s15;s15;s6;s19;d20;s21;d22;d19s23;s5;d25;s25;s2;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5495
Area:	669.436
Solvation:	-2.18635
Coulombic:	-37.2569

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	432.598
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.14
LogP (Chemaxon):	7.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value