1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea

C17H22N4O2 — CID 86793272

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
SMILESCn1cc(CNC(=O)NC2CCOC(c3ccccc3)C2)cn1
InChIInChI=1S/C17H22N4O2/c1-21-12-13(11-19-21)10-18-17(22)20-15-7-8-23-16(9-15)14-5-3-2-4-6-14/h2-6,11-12,15-16H,7-10H2,1H3,(H2,18,20,22)
InChIKeyQYAQJJPJKSYLDL-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.14
Rot. Bonds4

About 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea

1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea (PubChem CID 86793272) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
PubChem CID86793272
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
SMILESCn1cc(CNC(=O)NC2CCOC(c3ccccc3)C2)cn1
InChIInChI=1S/C17H22N4O2/c1-21-12-13(11-19-21)10-18-17(22)20-15-7-8-23-16(9-15)14-5-3-2-4-6-14/h2-6,11-12,15-16H,7-10H2,1H3,(H2,18,20,22)
InChIKeyQYAQJJPJKSYLDL-UHFFFAOYSA-N
XLogP2.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
2-chloro-N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]acetamide
CID 146094430
1-cyclohexyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 2932925
1-[(2S,3S)-2-(4-chlorophenyl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97128571
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 98892091
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 98892090
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199
1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
2,3-dimethyl-N-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]benzamide
CID 125419795

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea (CID 86793272) is 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea is Cn1cc(CNC(=O)NC2CCOC(c3ccccc3)C2)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea?
The InChIKey is QYAQJJPJKSYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-12-13(11-19-21)10-18-17(22)20-15-7-8-23-16(9-15)14-5-3-2-4-6-14/h2-6,11-12,15-16H,7-10H2,1H3,(H2,18,20,22).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea?
1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea is sourced from PubChem (CID 86793272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).