ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7159705

Chemical ID:

7159705

Name [?]:

(4-chloro-2-methyl-pyrazol-3-yl)-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-methanone

SMILES [?]:

Cc1c(cnn1C)CN2CCN(CC2)C(=O)c3c(cnn3C)Cl

InChi [?]:

InChI=1/C15H21ClN6O/c1-11-12(8-17-19(11)2)10-21-4-6-22(7-5-21)15(23)14-13(16)9-18-20(14)3/h8-9H,4-7,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,7,22,10,14,11,13,4,19,8,2,3,18,17,15,23,5,20,6,21,9,12,16/E:(4,5)(6,7)/rA:23nCCCCNNCCNCCNCCCOCCCNNCCl/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;d17;s18;d19;s17s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁ClN₆O
All Atoms:	44
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16617
Area:	530.456
Solvation:	-4.09523
Coulombic:	-28.8888

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.82
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.78
LogP (Chemaxon):	-0.39

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