3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

C15H16ClN3O3 — CID 119228642

IUPAC3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-9(15(21)22)8-19(2)14(20)13-7-12(17-18-13)10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyMJHXVAZUDYZDNS-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.52
Rot. Bonds5

About 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228642) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228642
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-9(15(21)22)8-19(2)14(20)13-7-12(17-18-13)10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyMJHXVAZUDYZDNS-UHFFFAOYSA-N
XLogP2.52
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 39947953
2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
CID 119955102
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
N-benzyl-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 51046454
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 39459167
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46588913
N-(3-amino-4-methylpentyl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119657391
2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 119198521
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-pyrazole-5-carboxamide
CID 112814117
N-[5-chloro-2-(dimethylamino)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 56580879
N,N-dibenzyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870925

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119228642) is 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is MJHXVAZUDYZDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9(15(21)22)8-19(2)14(20)13-7-12(17-18-13)10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3,(H,17,18)(H,21,22).
What are the key properties of 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).