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Chemical ID: 6428387

Chemical ID:

6428387

Name [?]:

ethyl 1-(4-chlorophenyl)-3-phenyl-pyrazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1cn(nc1c2ccccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H15ClN2O2/c1-2-23-18(22)16-12-21(15-10-8-14(19)9-11-15)20-17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,13,15,12,16,19,21,18,22,7,11,20,17,6,10,4,23,9,8,5,3/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCOCOCCNNCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;s11;d12;s13;d14;d11s15;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅ClN₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1786
Area:	537.917
Solvation:	-2.26933
Coulombic:	-27.2091

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	326.777
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.92
LogP (Chemaxon):	4.49

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