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

C13H24N4O — CID 19414910

IUPAC1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)c1cn(CC)nc1C
InChIInChI=1S/C13H24N4O/c1-5-7-8-14-13(18)15-10(3)12-9-17(6-2)16-11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,15,18)
InChIKeyVYGBDAJFRRPIRT-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.37
Rot. Bonds6

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

1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea (PubChem CID 19414910) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
PubChem CID19414910
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)c1cn(CC)nc1C
InChIInChI=1S/C13H24N4O/c1-5-7-8-14-13(18)15-10(3)12-9-17(6-2)16-11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,15,18)
InChIKeyVYGBDAJFRRPIRT-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-5-methylpyrazol-4-yl)ethyl]urea
CID 17267001
2-(4-chloropyrazol-1-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]acetamide
CID 19524922
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide
CID 17020935
1-(1-ethyl-3-methylpyrazol-4-yl)-N-methylethanamine
CID 23005800
4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 122010224
1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51389883
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19466719
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476128
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270846
1-[1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622483
3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19624001
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 970388

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea (CID 19414910) is 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea is CCCCNC(=O)NC(C)c1cn(CC)nc1C.
What is the InChIKey of 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is VYGBDAJFRRPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-5-7-8-14-13(18)15-10(3)12-9-17(6-2)16-11(12)4/h9-10H,5-8H2,1-4H3,(H2,14,15,18).
What are the key properties of 1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
1-butyl-3-[1-(1-ethyl-3-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-3-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 19414910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).