1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H18ClN3O3 — CID 146133089

IUPAC1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1
InChIInChI=1S/C16H18ClN3O3/c1-16(2,9-11-5-3-4-6-12(11)17)18-14(21)10-20-8-7-13(19-20)15(22)23/h3-8H,9-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyNCIBOFIMBDGJRH-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 146133089) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID146133089
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1
InChIInChI=1S/C16H18ClN3O3/c1-16(2,9-11-5-3-4-6-12(11)17)18-14(21)10-20-8-7-13(19-20)15(22)23/h3-8H,9-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyNCIBOFIMBDGJRH-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(3-chloro-2-fluorophenyl)propan-2-ylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 146133126
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502263
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
1-[2-oxo-2-[[(1S)-1-phenylpropyl]amino]ethyl]pyrazole-3-carboxylic acid
CID 29089973
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624158
N-[1-(2-chlorophenyl)-2-methylpropan-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119774350
1-(2,3-dichloroprop-2-enyl)pyrazole-3-carboxylic acid
CID 79173876
1-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624260
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
2-chloro-N-[1-(2-fluorophenyl)-2-methylpropan-2-yl]acetamide
CID 82130304

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 146133089) is 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is NCIBOFIMBDGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16(2,9-11-5-3-4-6-12(11)17)18-14(21)10-20-8-7-13(19-20)15(22)23/h3-8H,9-10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 146133089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).