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Chemical ID: 5885862

Cc1ccccc1C(=O)N(CC(C)C)CC(=O)Nc2c(c(nn2c3ccccc3C)C)c4ccccc4

Chemical ID:

5885862

Name [?]:

N-isobutyl-2-methyl-N-[[5-methyl-2-(o-tolyl)-4-phenyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccccc1C(=O)N(CC(C)C)CC(=O)Nc2c(c(nn2c3ccccc3C)C)c4ccccc4

InChi [?]:

InChI=1/C31H34N4O2/c1-21(2)19-34(31(37)26-17-11-9-13-22(26)3)20-28(36)32-30-29(25-15-7-6-8-16-25)24(5)33-35(30)27-18-12-10-14-23(27)4/h6-18,21H,19-20H2,1-5H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:13,14,1,30,31,35,34,36,4,27,5,26,3,28,33,37,6,25,11,15,12,2,29,21,32,7,24,16,20,19,8,18,22,10,23,17,9/E:(1,2)(7,8)(15,16)/rA:37nCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s12;s10;s15;d16;s16;s18;d19;s20;d21;s19s22;s23;s24;d25;s26;d27;d24s28;s29;s21;s20;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4578
Area:	718.732
Solvation:	-4.51054
Coulombic:	-46.0935

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.627
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.68
LogP (Chemaxon):	6.17

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value