1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea

C14H15N5O — CID 108813212

IUPAC1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
SMILESCn1nc(NC(=O)NCCC#N)cc1-c1ccccc1
InChIInChI=1S/C14H15N5O/c1-19-12(11-6-3-2-4-7-11)10-13(18-19)17-14(20)16-9-5-8-15/h2-4,6-7,10H,5,9H2,1H3,(H2,16,17,18,20)
InChIKeyKWICQYUKBWHFAZ-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.12
Rot. Bonds4

About 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea

1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea (PubChem CID 108813212) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
PubChem CID108813212
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
SMILESCn1nc(NC(=O)NCCC#N)cc1-c1ccccc1
InChIInChI=1S/C14H15N5O/c1-19-12(11-6-3-2-4-7-11)10-13(18-19)17-14(20)16-9-5-8-15/h2-4,6-7,10H,5,9H2,1H3,(H2,16,17,18,20)
InChIKeyKWICQYUKBWHFAZ-UHFFFAOYSA-N
XLogP2.12
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813031
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
CID 108812931
1-[2-(2-bromophenyl)ethyl]-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813193
1-(2-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813006
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
1-(3,5-dimethylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813110
1-(2,6-dichlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813139
ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
CID 108813178
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813151
1-(4-bromo-3-methylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813156
1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea
CID 108812854

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea (CID 108813212) is 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea is Cn1nc(NC(=O)NCCC#N)cc1-c1ccccc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The InChIKey is KWICQYUKBWHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-19-12(11-6-3-2-4-7-11)10-13(18-19)17-14(20)16-9-5-8-15/h2-4,6-7,10H,5,9H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea has a molecular weight of 269.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 108813212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).