ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4727003

Chemical ID:

4727003

Name [?]:

1-(4-methoxyphenyl)-5-methyl-pyrazole-4-carbonyl chloride

SMILES [?]:

Cc1c(cnn1c2ccc(cc2)OC)C(=O)Cl

InChi [?]:

InChI=1/C12H11ClN2O2/c1-8-11(12(13)16)7-14-15(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,8,12,9,11,4,2,7,10,3,15,17,5,6,16,13/E:(3,4)(5,6)/rA:17nCCCCNNCCCCCCOCCOCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁ClN₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.17336
Area:	421.823
Solvation:	-3.37223
Coulombic:	-20.6339

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	250.681
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.47
LogP (Chemaxon):	1.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value