1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C13H24N4O — CID 19332430

IUPAC1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H24N4O/c1-4-5-7-14-13(18)15-8-6-9-17-12(3)10-11(2)16-17/h10H,4-9H2,1-3H3,(H2,14,15,18)
InChIKeyOXFOWMMHXJZGNP-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.99
Rot. Bonds7

About 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 19332430) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID19332430
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H24N4O/c1-4-5-7-14-13(18)15-8-6-9-17-12(3)10-11(2)16-17/h10H,4-9H2,1-3H3,(H2,14,15,18)
InChIKeyOXFOWMMHXJZGNP-UHFFFAOYSA-N
XLogP1.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.99
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

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]acetamide
CID 115573473
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163
(2R)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]pentanoic acid
CID 107567749
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pentanamide
CID 71782926

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 19332430) is 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is CCCCNC(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is OXFOWMMHXJZGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-5-7-14-13(18)15-8-6-9-17-12(3)10-11(2)16-17/h10H,4-9H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 252.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 19332430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).