1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea

C21H23N5O — CID 51127524

IUPAC1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESC=CCN(CCc1ccccc1)C(=O)NCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C21H23N5O/c1-2-13-25(15-11-18-7-4-3-5-8-18)21(27)23-17-19-9-10-20(22-16-19)26-14-6-12-24-26/h2-10,12,14,16H,1,11,13,15,17H2,(H,23,27)
InChIKeyJUDGCNKTRIFKSW-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.21
Rot. Bonds8

About 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea

1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 51127524) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID51127524
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESC=CCN(CCc1ccccc1)C(=O)NCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C21H23N5O/c1-2-13-25(15-11-18-7-4-3-5-8-18)21(27)23-17-19-9-10-20(22-16-19)26-14-6-12-24-26/h2-10,12,14,16H,1,11,13,15,17H2,(H,23,27)
InChIKeyJUDGCNKTRIFKSW-UHFFFAOYSA-N
XLogP3.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea (CID 51127524) is 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea is C=CCN(CCc1ccccc1)C(=O)NCc1ccc(-n2cccn2)nc1.
What is the InChIKey of 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is JUDGCNKTRIFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-13-25(15-11-18-7-4-3-5-8-18)21(27)23-17-19-9-10-20(22-16-19)26-14-6-12-24-26/h2-10,12,14,16H,1,11,13,15,17H2,(H,23,27).
What are the key properties of 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 361.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1-prop-2-enyl-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 51127524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).