ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7211299

Chemical ID:

7211299

Name [?]:

4-bromo-N,N-dicyclohexyl-1,5-dimethyl-pyrazole-3-carboxamide

SMILES [?]:

Cc1c(c(nn1C)C(=O)N(C2CCCCC2)C3CCCCC3)Br

InChi [?]:

InChI=1/C18H28BrN3O/c1-13-16(19)17(20-21(13)2)18(23)22(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h14-15H,3-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,14,20,13,15,19,21,12,16,18,22,2,11,17,3,4,8,23,5,6,10,9/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/rA:23nCCCCNNCCONCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s8;s10;s11;s12;s13;s14;s11s15;s10;s17;s18;s19;s20;s17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈BrN₃O
All Atoms:	51
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9224
Area:	498.259
Solvation:	-1.53412
Coulombic:	-24.2542

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	382.339
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.67
LogP (Chemaxon):	3.84

Name Annotations

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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