2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid

C12H12ClN3O2 — CID 113314556

IUPAC2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid
SMILESNc1nn(Cc2ccccc2CC(=O)O)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-10-7-16(15-12(10)14)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H2,14,15)(H,17,18)
InChIKeyMUDGBTJFAOEZQT-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid

2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid (PubChem CID 113314556) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid
PubChem CID113314556
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid
SMILESNc1nn(Cc2ccccc2CC(=O)O)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-10-7-16(15-12(10)14)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H2,14,15)(H,17,18)
InChIKeyMUDGBTJFAOEZQT-UHFFFAOYSA-N
XLogP1.79
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
4-chloro-1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-amine
CID 19618319
4-chloro-1-ethylpyrazol-3-amine
CID 19576739
CID 172781001
CID 172781001
CID 172781038
CID 172781038
1-[2-(3-amino-4-chloropyrazol-1-yl)ethyl]pyridin-2-one
CID 82896865
4-chloro-1-[(3-methyl-2-pyridinyl)methyl]pyrazol-3-amine
CID 112650324
2-[2-[(5-amino-2-oxo-1-pyridinyl)methyl]phenyl]acetic acid
CID 115462291
2-[2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]acetic acid
CID 115461220
4-chloro-1-[(2-fluorophenoxy)methyl]pyrazol-3-amine;hydrochloride
CID 132586358
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid (CID 113314556) is 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid is Nc1nn(Cc2ccccc2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid?
The InChIKey is MUDGBTJFAOEZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-10-7-16(15-12(10)14)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H2,14,15)(H,17,18).
What are the key properties of 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid?
2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 265.70 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-4-chloropyrazol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 113314556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).