ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7220936

Chemical ID:

7220936

Name [?]:

3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]propanamide

SMILES [?]:

CCn1cc(cn1)CNC(=O)CCn2cc(c(n2)C)Br

InChi [?]:

InChI=1/C13H18BrN5O/c1-3-18-8-11(7-16-18)6-15-13(20)4-5-19-9-12(14)10(2)17-19/h7-9H,3-6H2,1-2H3,(H,15,20)

InChi Info:

AuxInfo=1/1/N:1,19,2,12,13,8,6,4,15,17,5,16,10,20,9,7,18,3,14,11/rA:20nCCNCCCNCNCOCCNCCCNCBr/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈BrN₅O
All Atoms:	38
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.61237
Area:	526.135
Solvation:	-3.54101
Coulombic:	-26.7127

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	340.219
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.41
LogP (Chemaxon):	0.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value