1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea

C17H22N4O2 — CID 124572395

IUPAC1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
SMILESCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H22N4O2/c1-20(13-16-5-2-3-12-23-16)17(22)19-14-6-8-15(9-7-14)21-11-4-10-18-21/h4,6-11,16H,2-3,5,12-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyDEIPHCFKXMLEMJ-INIZCTEOSA-N
MW314.39 g/mol
LogP2.91
Rot. Bonds4

About 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea

1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea (PubChem CID 124572395) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
PubChem CID124572395
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
SMILESCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H22N4O2/c1-20(13-16-5-2-3-12-23-16)17(22)19-14-6-8-15(9-7-14)21-11-4-10-18-21/h4,6-11,16H,2-3,5,12-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyDEIPHCFKXMLEMJ-INIZCTEOSA-N
XLogP2.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 100856435
1-methyl-1-[[(2S)-oxolan-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 95597644
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
1-ethyl-1-(oxan-2-ylmethyl)-3-[4-(tetrazol-1-yl)phenyl]urea
CID 72912485
4-(oxolan-2-ylmethoxy)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 86930592
N-(oxolan-2-ylmethyl)-4-pyrazol-1-ylaniline
CID 82834451
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[4-(triazol-1-yl)phenyl]urea
CID 109397030
1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 72849905

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea (CID 124572395) is 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea is CN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea?
The InChIKey is DEIPHCFKXMLEMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(13-16-5-2-3-12-23-16)17(22)19-14-6-8-15(9-7-14)21-11-4-10-18-21/h4,6-11,16H,2-3,5,12-13H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea?
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 124572395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).