2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid

C14H24N4O3 — CID 115569282

IUPAC2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESCCCCCCCCNC(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C14H24N4O3/c1-2-3-4-5-6-7-8-15-14(21)17-12-9-16-18(10-12)11-13(19)20/h9-10H,2-8,11H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyJZKYKGOWQHAOPC-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.45
Rot. Bonds10

About 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid

2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid (PubChem CID 115569282) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
PubChem CID115569282
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESCCCCCCCCNC(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C14H24N4O3/c1-2-3-4-5-6-7-8-15-14(21)17-12-9-16-18(10-12)11-13(19)20/h9-10H,2-8,11H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyJZKYKGOWQHAOPC-UHFFFAOYSA-N
XLogP2.45
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.45
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

2-[4-[(5-amino-5-oxopentyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 106238927
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115521189
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 102907100
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
2-[4-[[butyl(methyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61184087
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
2-[4-(hexylamino)pyrazol-1-yl]-N-methylacetamide
CID 54866489
2-[4-(2-aminohexanoylamino)pyrazol-1-yl]acetic acid
CID 61285745
1-dodecyl-3-phenylurea
CID 3697946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid (CID 115569282) is 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid is CCCCCCCCNC(=O)Nc1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is JZKYKGOWQHAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-2-3-4-5-6-7-8-15-14(21)17-12-9-16-18(10-12)11-13(19)20/h9-10H,2-8,11H2,1H3,(H,19,20)(H2,15,17,21).
What are the key properties of 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid?
2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 115569282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).