1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea

C9H13N5O — CID 79503092

IUPAC1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea
SMILESCCCCNC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H13N5O/c1-2-3-4-11-9(15)13-8-7(5-10)6-12-14-8/h6H,2-4H2,1H3,(H3,11,12,13,14,15)
InChIKeyYPZFFAHZDKLIMD-UHFFFAOYSA-N
MW207.24 g/mol
LogP1.20
Rot. Bonds4

About 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea

1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea (PubChem CID 79503092) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea
PubChem CID79503092
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea
SMILESCCCCNC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H13N5O/c1-2-3-4-11-9(15)13-8-7(5-10)6-12-14-8/h6H,2-4H2,1H3,(H3,11,12,13,14,15)
InChIKeyYPZFFAHZDKLIMD-UHFFFAOYSA-N
XLogP1.20
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 171984736
3-(4-cyano-1H-pyrazol-5-yl)-1,1-diethylurea
CID 79503578
N-(4-cyano-1H-pyrazol-5-yl)-3-oxobutanamide
CID 110470623
1-butyl-3-(3-cyanothiophen-2-yl)urea
CID 2078770
1-butyl-3-(2-cyano-6-methoxyphenyl)urea
CID 107467258
1-(4-cyano-1H-pyrazol-5-yl)-3-(2-fluorophenyl)urea
CID 79503483
3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851534
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-propylurea
CID 79500493
N-(4-cyano-1H-pyrazol-5-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001533
N-(4-cyano-1H-pyrazol-5-yl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670334
N-(4-cyano-1H-pyrazol-5-yl)-4-propan-2-ylbenzamide
CID 78913840
4-bromo-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 78913823

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea?
The IUPAC name of 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea (CID 79503092) is 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea.
What is the SMILES notation for 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea?
The canonical SMILES for 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea is CCCCNC(=O)Nc1[nH]ncc1C#N.
What is the InChIKey of 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea?
The InChIKey is YPZFFAHZDKLIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-2-3-4-11-9(15)13-8-7(5-10)6-12-14-8/h6H,2-4H2,1H3,(H3,11,12,13,14,15).
What are the key properties of 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea?
1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea has a molecular weight of 207.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea is sourced from PubChem (CID 79503092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).