3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C16H19ClN4O3 — CID 122018265

IUPAC3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyDMTJYPWWDZKQIP-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.26
Rot. Bonds7

About 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid

3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 122018265) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID122018265
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyDMTJYPWWDZKQIP-UHFFFAOYSA-N
XLogP2.26
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 122018265) is 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is Cn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1.
What is the InChIKey of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is DMTJYPWWDZKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 350.81 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).