4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid

C15H17ClN4O3 — CID 122089041

IUPAC4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
SMILESCc1cc(NC(=O)NCCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-10-9-13(18-15(23)17-8-4-7-14(21)22)19-20(10)12-6-3-2-5-11(12)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,18,19,23)
InChIKeySEMDUJZYMPUCOM-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.82
Rot. Bonds6

About 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid

4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid (PubChem CID 122089041) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
PubChem CID122089041
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
SMILESCc1cc(NC(=O)NCCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-10-9-13(18-15(23)17-8-4-7-14(21)22)19-20(10)12-6-3-2-5-11(12)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,18,19,23)
InChIKeySEMDUJZYMPUCOM-UHFFFAOYSA-N
XLogP2.82
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
CID 120524080
1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-hydroxyethyl)urea
CID 75483645
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089042
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
CID 108812931
2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
CID 120529915
4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122087341
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 146095759
1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554209
4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094987

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid (CID 122089041) is 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid is Cc1cc(NC(=O)NCCCC(=O)O)nn1-c1ccccc1Cl.
What is the InChIKey of 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid?
The InChIKey is SEMDUJZYMPUCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-10-9-13(18-15(23)17-8-4-7-14(21)22)19-20(10)12-6-3-2-5-11(12)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,18,19,23).
What are the key properties of 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid?
4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid has a molecular weight of 336.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).