3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid

C16H18ClN3O3 — CID 122108747

IUPAC3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
SMILESCc1c(Cl)c(C(=O)NCC(C)(C(=O)O)c2ccccc2)nn1C
InChIInChI=1S/C16H18ClN3O3/c1-10-12(17)13(19-20(10)3)14(21)18-9-16(2,15(22)23)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyBITCLQBDOLJXBM-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.15
Rot. Bonds5

About 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid

3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 122108747) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
PubChem CID122108747
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
SMILESCc1c(Cl)c(C(=O)NCC(C)(C(=O)O)c2ccccc2)nn1C
InChIInChI=1S/C16H18ClN3O3/c1-10-12(17)13(19-20(10)3)14(21)18-9-16(2,15(22)23)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyBITCLQBDOLJXBM-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(5-methyl-1H-imidazole-4-carbonyl)amino]-2-phenylpropanoic acid
CID 154867048
3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701310
2-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 120701236
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
3-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701052
4-chloro-N-(2,6-dichlorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266700
3-[(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701077
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
2-methyl-3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120701441
3-[(4-methoxy-2-methylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701614
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid (CID 122108747) is 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid is Cc1c(Cl)c(C(=O)NCC(C)(C(=O)O)c2ccccc2)nn1C.
What is the InChIKey of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is BITCLQBDOLJXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-12(17)13(19-20(10)3)14(21)18-9-16(2,15(22)23)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid?
3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 122108747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).