1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea

C16H19N5O2 — CID 16749344

IUPAC1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1c(C#N)cnn1CC(O)c1ccccc1
InChIInChI=1S/C16H19N5O2/c1-11(2)19-16(23)20-15-13(8-17)9-18-21(15)10-14(22)12-6-4-3-5-7-12/h3-7,9,11,14,22H,10H2,1-2H3,(H2,19,20,23)
InChIKeyVBWPHFMCKCNMQW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.02
Rot. Bonds5

About 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea

1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea (PubChem CID 16749344) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea
PubChem CID16749344
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1c(C#N)cnn1CC(O)c1ccccc1
InChIInChI=1S/C16H19N5O2/c1-11(2)19-16(23)20-15-13(8-17)9-18-21(15)10-14(22)12-6-4-3-5-7-12/h3-7,9,11,14,22H,10H2,1-2H3,(H2,19,20,23)
InChIKeyVBWPHFMCKCNMQW-UHFFFAOYSA-N
XLogP2.02
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
CID 16748483
1-[2-(2-Hydroxy-2-phenylethyl)pyrazol-3-yl]-3-propan-2-ylurea
CID 16747859
1-[4-Cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-phenylurea
CID 16747980
Ethyl 5-(2-ethoxyethylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749230
Ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate
CID 16749339
1-(2-Hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid
CID 16749343
Ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16747854
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 45821208
1-(1-Ethylpyrazol-4-yl)-3-(2-hydroxy-2-phenylethyl)urea
CID 47200304
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51080201
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 51080208
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[1-(2-methoxyethyl)pyrazol-3-yl]oxamide
CID 95789534

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea (CID 16749344) is 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1c(C#N)cnn1CC(O)c1ccccc1.
What is the InChIKey of 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea?
The InChIKey is VBWPHFMCKCNMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11(2)19-16(23)20-15-13(8-17)9-18-21(15)10-14(22)12-6-4-3-5-7-12/h3-7,9,11,14,22H,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea?
1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea has a molecular weight of 313.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-propan-2-ylurea is sourced from PubChem (CID 16749344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).