1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C17H22N4O — CID 122157666

IUPAC1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESC=C(C)CN(CC)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H22N4O/c1-4-20(13-14(2)3)17(22)18-12-15-6-8-16(9-7-15)21-11-5-10-19-21/h5-11H,2,4,12-13H2,1,3H3,(H,18,22)
InChIKeyDQXWGXNAQRTXSZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.98
Rot. Bonds6

About 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 122157666) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID122157666
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESC=C(C)CN(CC)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H22N4O/c1-4-20(13-14(2)3)17(22)18-12-15-6-8-16(9-7-15)21-11-5-10-19-21/h5-11H,2,4,12-13H2,1,3H3,(H,18,22)
InChIKeyDQXWGXNAQRTXSZ-UHFFFAOYSA-N
XLogP2.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-propyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 51100264
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 61185595
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
2-methyl-3-(methylamino)-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide;hydrochloride
CID 119725281
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
2-[benzenesulfonyl(methyl)amino]-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 55711130
3-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 61010480
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 122157666) is 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea is C=C(C)CN(CC)C(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is DQXWGXNAQRTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-20(13-14(2)3)17(22)18-12-15-6-8-16(9-7-15)21-11-5-10-19-21/h5-11H,2,4,12-13H2,1,3H3,(H,18,22).
What are the key properties of 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 298.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-methylprop-2-enyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 122157666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).