ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7149008

Chemical ID:

7149008

Name [?]:

4-bromo-1,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide

SMILES [?]:

Cc1c(c(nn1C)C(=O)NCc2ccnn2C)Br

InChi [?]:

InChI=1/C11H14BrN5O/c1-7-9(12)10(15-16(7)2)11(18)13-6-8-4-5-14-17(8)3/h4-5H,6H2,1-3H3,(H,13,18)

InChi Info:

AuxInfo=1/1/N:1,7,17,13,14,11,2,12,3,4,8,18,10,15,5,6,16,9/rA:18nCCCCNNCCONCCCCNNCBr/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄BrN₅O
All Atoms:	32
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.31191
Area:	456.854
Solvation:	-3.10944
Coulombic:	-29.4191

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	312.166
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.17
LogP (Chemaxon):	0.24

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