4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid

C16H18ClN3O3 — CID 3439685

IUPAC4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10-16(18-14(21)7-8-15(22)23)11(2)20(19-10)9-12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyAQESWWLHRNMZKB-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.00
Rot. Bonds6

About 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid

4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid (PubChem CID 3439685) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid
PubChem CID3439685
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10-16(18-14(21)7-8-15(22)23)11(2)20(19-10)9-12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyAQESWWLHRNMZKB-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid (CID 3439685) is 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is AQESWWLHRNMZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-16(18-14(21)7-8-15(22)23)11(2)20(19-10)9-12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid?
4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 335.79 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3439685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).