1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea

C16H26N4O3 — CID 129475287

IUPAC1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
SMILESCOC[C@@H](NC(=O)N[C@H]1CCCO[C@@H]1c1cnn(C)c1)C1CC1
InChIInChI=1S/C16H26N4O3/c1-20-9-12(8-17-20)15-13(4-3-7-23-15)18-16(21)19-14(10-22-2)11-5-6-11/h8-9,11,13-15H,3-7,10H2,1-2H3,(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyMLOSWOOHKSJSER-RRFJBIMHSA-N
MW322.41 g/mol
LogP1.36
Rot. Bonds6

About 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea

1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea (PubChem CID 129475287) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
PubChem CID129475287
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
SMILESCOC[C@@H](NC(=O)N[C@H]1CCCO[C@@H]1c1cnn(C)c1)C1CC1
InChIInChI=1S/C16H26N4O3/c1-20-9-12(8-17-20)15-13(4-3-7-23-15)18-16(21)19-14(10-22-2)11-5-6-11/h8-9,11,13-15H,3-7,10H2,1-2H3,(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyMLOSWOOHKSJSER-RRFJBIMHSA-N
XLogP1.36
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
CID 129474958
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 154800221
2-[methyl(propan-2-yl)amino]-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128992337
2-(diethylamino)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128966088
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-(1,2-oxazol-3-yl)urea
CID 128968666
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 129335770
1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 100630575
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]pyrazine-2-carboxamide
CID 128992934
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]thiophene-2-carboxamide
CID 128997659
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001325
1-[(2-fluorophenyl)methyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 128968627

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea (CID 129475287) is 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea is COC[C@@H](NC(=O)N[C@H]1CCCO[C@@H]1c1cnn(C)c1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea?
The InChIKey is MLOSWOOHKSJSER-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-20-9-12(8-17-20)15-13(4-3-7-23-15)18-16(21)19-14(10-22-2)11-5-6-11/h8-9,11,13-15H,3-7,10H2,1-2H3,(H2,18,19,21)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea?
1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea has a molecular weight of 322.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea is sourced from PubChem (CID 129475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).