1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea

C13H24N4O — CID 17267001

IUPAC1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)c1cnn(CC)c1C
InChIInChI=1S/C13H24N4O/c1-5-7-8-14-13(18)16-10(3)12-9-15-17(6-2)11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,16,18)
InChIKeyFWKXYLBGDCHROI-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.37
Rot. Bonds6

About 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea

1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea (PubChem CID 17267001) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea
PubChem CID17267001
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)c1cnn(CC)c1C
InChIInChI=1S/C13H24N4O/c1-5-7-8-14-13(18)16-10(3)12-9-15-17(6-2)11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,16,18)
InChIKeyFWKXYLBGDCHROI-UHFFFAOYSA-N
XLogP2.37
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 19414910
4-bromo-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 19475122
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]propanamide
CID 19533467
1-[1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624355
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 1247509
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 47080011
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 146131311
3-[5-[1-(1-ethyl-5-methylpyrazol-4-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491787
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19467077
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]acetamide
CID 19467157
1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94188210
4-butyl-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 22209009

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea (CID 17267001) is 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea is CCCCNC(=O)NC(C)c1cnn(CC)c1C.
What is the InChIKey of 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is FWKXYLBGDCHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-5-7-8-14-13(18)16-10(3)12-9-15-17(6-2)11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,16,18).
What are the key properties of 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea?
1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 252.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 17267001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).