4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid

C16H20N4O4 — CID 122022440

IUPAC4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCOc1ccc(Cn2cc(NC(=O)NCCCC(=O)O)cn2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-14-6-4-12(5-7-14)10-20-11-13(9-18-20)19-16(23)17-8-2-3-15(21)22/h4-7,9,11H,2-3,8,10H2,1H3,(H,21,22)(H2,17,19,23)
InChIKeySCNIIJVLOYGDGQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.93
Rot. Bonds8

About 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid

4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid (PubChem CID 122022440) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
PubChem CID122022440
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCOc1ccc(Cn2cc(NC(=O)NCCCC(=O)O)cn2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-14-6-4-12(5-7-14)10-20-11-13(9-18-20)19-16(23)17-8-2-3-15(21)22/h4-7,9,11H,2-3,8,10H2,1H3,(H,21,22)(H2,17,19,23)
InChIKeySCNIIJVLOYGDGQ-UHFFFAOYSA-N
XLogP1.93
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]urea
CID 135223350
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
CID 35277983
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
(3S)-3-hydroxy-N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 124855487
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]butanoic acid
CID 122092499
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
CID 135222670
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19447912
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid (CID 122022440) is 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid is COc1ccc(Cn2cc(NC(=O)NCCCC(=O)O)cn2)cc1.
What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid?
The InChIKey is SCNIIJVLOYGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-24-14-6-4-12(5-7-14)10-20-11-13(9-18-20)19-16(23)17-8-2-3-15(21)22/h4-7,9,11H,2-3,8,10H2,1H3,(H,21,22)(H2,17,19,23).
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid?
4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).