1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C19H26N4O2 — CID 94148873

IUPAC1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C19H26N4O2/c1-15-16(14-23(22-15)17-8-3-2-4-9-17)7-5-11-20-19(24)21-13-18-10-6-12-25-18/h2-4,8-9,14,18H,5-7,10-13H2,1H3,(H2,20,21,24)/t18-/m0/s1
InChIKeyQQJQYWMHGHCSEY-SFHVURJKSA-N
MW342.44 g/mol
LogP2.59
Rot. Bonds7

About 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94148873) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94148873
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C19H26N4O2/c1-15-16(14-23(22-15)17-8-3-2-4-9-17)7-5-11-20-19(24)21-13-18-10-6-12-25-18/h2-4,8-9,14,18H,5-7,10-13H2,1H3,(H2,20,21,24)/t18-/m0/s1
InChIKeyQQJQYWMHGHCSEY-SFHVURJKSA-N
XLogP2.59
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[2-(1-phenylpyrazol-3-yl)ethyl]piperidine-1-carboxamide
CID 53562628
N-[2-(3-phenylpyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 155513256
1-(2-Morpholin-4-ylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 45829801
1-(2-Methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
CID 48559874
N-[[1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-methylmorpholine-4-carboxamide
CID 49616929
1-(2-Methoxyethyl)-3-[2-(1-phenylpyrazol-3-yl)ethyl]urea
CID 53551380
1-(2-Morpholin-4-ylethyl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
CID 53554854
4-ethoxy-N-[2-(1-phenylpyrazol-3-yl)ethyl]piperidine-1-carboxamide
CID 53579839
2,2-dimethyl-N-[2-(1-phenylpyrazol-3-yl)ethyl]morpholine-4-carboxamide
CID 53585531
3-hydroxy-N-[2-(1-phenylpyrazol-3-yl)ethyl]piperidine-1-carboxamide
CID 53589210
3-(hydroxymethyl)-N-[2-(1-phenylpyrazol-3-yl)ethyl]piperidine-1-carboxamide
CID 53591777
2,2-dimethyl-N-[4-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 53610183

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 94148873) is 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is Cc1nn(-c2ccccc2)cc1CCCNC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is QQJQYWMHGHCSEY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-15-16(14-23(22-15)17-8-3-2-4-9-17)7-5-11-20-19(24)21-13-18-10-6-12-25-18/h2-4,8-9,14,18H,5-7,10-13H2,1H3,(H2,20,21,24)/t18-/m0/s1.
What are the key properties of 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 342.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94148873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).