1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C20H21N5O — CID 146418340

IUPAC1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILES[H]/N=C(\C)N(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)C(C)c1ccccc1
InChIInChI=1S/C20H21N5O/c1-14(16-6-4-3-5-7-16)25(15(2)21)20(26)24-19-10-8-17(9-11-19)18-12-22-23-13-18/h3-14,21H,1-2H3,(H,22,23)(H,24,26)/b21-15+
InChIKeyVOPWLXYPXPZLQN-RCCKNPSSSA-N
MW347.42 g/mol
LogP4.67
Rot. Bonds4

About 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 146418340) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID146418340
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILES[H]/N=C(\C)N(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)C(C)c1ccccc1
InChIInChI=1S/C20H21N5O/c1-14(16-6-4-3-5-7-16)25(15(2)21)20(26)24-19-10-8-17(9-11-19)18-12-22-23-13-18/h3-14,21H,1-2H3,(H,22,23)(H,24,26)/b21-15+
InChIKeyVOPWLXYPXPZLQN-RCCKNPSSSA-N
XLogP4.67
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 146418340) is 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is [H]/N=C(\C)N(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)C(C)c1ccccc1.
What is the InChIKey of 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is VOPWLXYPXPZLQN-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14(16-6-4-3-5-7-16)25(15(2)21)20(26)24-19-10-8-17(9-11-19)18-12-22-23-13-18/h3-14,21H,1-2H3,(H,22,23)(H,24,26)/b21-15+.
What are the key properties of 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 347.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-1-(1-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 146418340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).