1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide

C17H21N3O2 — CID 96565943

IUPAC1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc([C@@H]2OCCC[C@@H]2NC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-12-5-7-13(8-6-12)16-15(4-3-9-22-16)19-17(21)14-10-18-20(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyLKTMKQVCYDRYGQ-HOTGVXAUSA-N
MW299.37 g/mol
LogP2.38
Rot. Bonds3

About 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide

1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 96565943) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
PubChem CID96565943
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc([C@@H]2OCCC[C@@H]2NC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-12-5-7-13(8-6-12)16-15(4-3-9-22-16)19-17(21)14-10-18-20(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyLKTMKQVCYDRYGQ-HOTGVXAUSA-N
XLogP2.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 95964717
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
3-methyl-N-[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]thiophene-2-carboxamide
CID 95964683
N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]oxane-4-carboxamide
CID 95964708
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-1-benzofuran-2-carboxamide
CID 129006244
N-[2-(chloromethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 106366042
2-methyl-3-(methylamino)-N-[2-(4-methylphenyl)oxan-3-yl]propanamide;hydrochloride
CID 119818126
(3S)-4-amino-3-methoxy-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]butanamide
CID 129467980
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide (CID 96565943) is 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide is Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)c2cnn(C)c2)cc1.
What is the InChIKey of 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is LKTMKQVCYDRYGQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-7-13(8-6-12)16-15(4-3-9-22-16)19-17(21)14-10-18-20(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide?
1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 96565943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).