1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

C17H22N4O2 — CID 95266850

IUPAC1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cn2cccn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O2/c1-13(16-4-2-11-23-16)19-17(22)20-15-7-5-14(6-8-15)12-21-10-3-9-18-21/h3,5-10,13,16H,2,4,11-12H2,1H3,(H2,19,20,22)/t13-,16-/m0/s1
InChIKeyXVMFOFVUVFZQHJ-BBRMVZONSA-N
MW314.39 g/mol
LogP2.62
Rot. Bonds5

About 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (PubChem CID 95266850) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
PubChem CID95266850
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cn2cccn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O2/c1-13(16-4-2-11-23-16)19-17(22)20-15-7-5-14(6-8-15)12-21-10-3-9-18-21/h3,5-10,13,16H,2,4,11-12H2,1H3,(H2,19,20,22)/t13-,16-/m0/s1
InChIKeyXVMFOFVUVFZQHJ-BBRMVZONSA-N
XLogP2.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-Methylphenyl)-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 47027607
1-(2-Methoxyethyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
CID 48559874
1-[2-(Dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 53498533
1-[1-(2-Methoxyethyl)pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 53567781
N-[4-(pyrazol-1-ylmethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 53593498
2,2-dimethyl-N-[4-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 53610183
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
CID 71864264
1-[5-Methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea
CID 71967434
1-Methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
CID 71984813
1-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 72719650

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (CID 95266850) is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea is C[C@H](NC(=O)Nc1ccc(Cn2cccn2)cc1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The InChIKey is XVMFOFVUVFZQHJ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13(16-4-2-11-23-16)19-17(22)20-15-7-5-14(6-8-15)12-21-10-3-9-18-21/h3,5-10,13,16H,2,4,11-12H2,1H3,(H2,19,20,22)/t13-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea has a molecular weight of 314.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 95266850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).