ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7151539

Chemical ID:

7151539

Name [?]:

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

SMILES [?]:

Cn1cc(cn1)CN(C)C(=O)c2c(cnn2C)I

InChi [?]:

InChI=1/C11H14IN5O/c1-15(6-8-4-13-16(2)7-8)11(18)10-9(12)5-14-17(10)3/h4-5,7H,6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:9,1,17,5,14,7,3,4,13,12,10,18,6,15,8,2,16,11/rA:18nCNCCCNCNCCOCCCNNCI/rB:s1;s2;d3;s4;s2d5;s4;s7;s8;s8;d10;s10;d12;s13;d14;s12s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄IN₅O
All Atoms:	32
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.70123
Area:	448.754
Solvation:	-3.51762
Coulombic:	-24.0657

Bond Count [?]

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

Chemical Properties

Molecular Weight:	359.166
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.35
LogP (Chemaxon):	0.27

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