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

C15H16ClN3O3 — CID 122109426

IUPAC2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1c(Cl)c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nn1C
InChIInChI=1S/C15H16ClN3O3/c1-8(15(21)22)10-5-4-6-11(7-10)17-14(20)13-12(16)9(2)19(3)18-13/h4-8H,1-3H3,(H,17,20)(H,21,22)
InChIKeyWBERYDYKDGIWNU-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.82
Rot. Bonds4

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

2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 122109426) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID122109426
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1c(Cl)c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nn1C
InChIInChI=1S/C15H16ClN3O3/c1-8(15(21)22)10-5-4-6-11(7-10)17-14(20)13-12(16)9(2)19(3)18-13/h4-8H,1-3H3,(H,17,20)(H,21,22)
InChIKeyWBERYDYKDGIWNU-UHFFFAOYSA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3-hydroxyphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266964
4-chloro-N-(3-fluorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 39853991
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
CID 135204877
4-chloro-N-(2,6-dichlorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266700
4-chloro-1,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 39853788
4-chloro-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266753
4-chloro-1,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19266677
2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid
CID 154782308
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
1-(4-chloro-3-methylphenyl)-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 43845137
N-[3-[(1S)-1-hydroxyethyl]phenyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 27245369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid (CID 122109426) is 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid is Cc1c(Cl)c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nn1C.
What is the InChIKey of 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is WBERYDYKDGIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-8(15(21)22)10-5-4-6-11(7-10)17-14(20)13-12(16)9(2)19(3)18-13/h4-8H,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid?
2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 122109426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).