methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate

C12H12ClN3O2 — CID 107344600

IUPACmethyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccccc2Cl)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)11-10(14)7-16(15-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6,14H2,1H3
InChIKeyOBCWRYBVTNIUAE-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.95
Rot. Bonds3

About methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate

methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344600) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344600
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccccc2Cl)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)11-10(14)7-16(15-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6,14H2,1H3
InChIKeyOBCWRYBVTNIUAE-UHFFFAOYSA-N
XLogP1.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
methyl 4-amino-1-[(2-methoxy-3-pyridinyl)methyl]pyrazole-3-carboxylate
CID 107344753
methyl 4-amino-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylate
CID 107344499
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
CID 107344709
methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344394
(2-chlorophenyl)methyl 4-amino-1-methylpyrazole-3-carboxylate
CID 65355449
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017
methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate
CID 107344747
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate (CID 107344600) is methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccccc2Cl)cc1N.
What is the InChIKey of methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is OBCWRYBVTNIUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)11-10(14)7-16(15-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6,14H2,1H3.
What are the key properties of methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).