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Chemical ID: 7173334

Chemical ID:

7173334

Name [?]:

4-bromo-2-ethyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-pyrazole-3-carboxamide

SMILES [?]:

CCn1c(c(cn1)Br)C(=O)Nc2cn(nc2C(=O)NC)C

InChi [?]:

InChI=1/C12H15BrN6O2/c1-4-19-10(7(13)5-15-19)12(21)16-8-6-18(3)17-9(8)11(20)14-2/h5-6H,4H2,1-3H3,(H,14,20)(H,16,21)

InChi Info:

AuxInfo=1/1/N:1,20,21,2,6,13,5,12,16,4,17,9,8,19,7,11,15,14,3,18,10/rA:21nCCNCCCNBrCONCCNNCCONCC/rB:s1;s2;s3;d4;s5;s3d6;s5;s4;d9;s9;s11;d12;s13;s14;s12d15;s16;d17;s17;s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅BrN₆O₂
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.79956
Area:	507.069
Solvation:	-2.87717
Coulombic:	-52.6718

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	355.191
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.37
LogP (Chemaxon):	0.5

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