methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate

C12H9ClN4O2 — CID 107346194

IUPACmethyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)cc1N
InChIInChI=1S/C12H9ClN4O2/c1-19-12(18)11-10(15)6-17(16-11)8-3-2-7(5-14)9(13)4-8/h2-4,6H,15H2,1H3
InChIKeySQUBODLBQWEJHW-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate

methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate (PubChem CID 107346194) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
PubChem CID107346194
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Namemethyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)cc1N
InChIInChI=1S/C12H9ClN4O2/c1-19-12(18)11-10(15)6-17(16-11)8-3-2-7(5-14)9(13)4-8/h2-4,6H,15H2,1H3
InChIKeySQUBODLBQWEJHW-UHFFFAOYSA-N
XLogP1.77
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-(2-carbamoyl-4-pyridinyl)pyrazole-3-carboxylate
CID 107346365
methyl 4-amino-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 107346221
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
methyl 4-amino-1-[4-(methylsulfamoyl)phenyl]pyrazole-3-carboxylate
CID 107346272
methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 705932
methyl 4-amino-1-(3-cyanopyrazin-2-yl)pyrazole-3-carboxylate
CID 107346238
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
methyl 4-(4-amino-3-carbamoylpyrazol-1-yl)pyridine-2-carboxylate
CID 107346534
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183
4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid
CID 107346081
methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547714

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate (CID 107346194) is methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)cc1N.
What is the InChIKey of methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate?
The InChIKey is SQUBODLBQWEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c1-19-12(18)11-10(15)6-17(16-11)8-3-2-7(5-14)9(13)4-8/h2-4,6H,15H2,1H3.
What are the key properties of methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate?
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate has a molecular weight of 276.68 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107346194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).