1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide

C17H21N3O2 — CID 146087948

IUPAC1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1
InChIInChI=1S/C17H21N3O2/c1-13-5-2-3-7-16(13)20-11-15(10-19-20)17(21)18-9-14-6-4-8-22-12-14/h2-3,5,7,10-11,14H,4,6,8-9,12H2,1H3,(H,18,21)
InChIKeyQSGNYVQABLEPHO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.34
Rot. Bonds4

About 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide

1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 146087948) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID146087948
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1
InChIInChI=1S/C17H21N3O2/c1-13-5-2-3-7-16(13)20-11-15(10-19-20)17(21)18-9-14-6-4-8-22-12-14/h2-3,5,7,10-11,14H,4,6,8-9,12H2,1H3,(H,18,21)
InChIKeyQSGNYVQABLEPHO-UHFFFAOYSA-N
XLogP2.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-N-[[(2R)-6-oxopiperidin-2-yl]methyl]pyrazole-4-carboxamide
CID 154844458
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
N-(oxan-3-ylmethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 119067967
2-hydroxy-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 61073826
4-(4-methyl-2-pyridinyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126444759
2-cyclopropyl-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 138999558
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
5-bromo-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 61019351
N-[[(3R)-oxan-3-yl]methyl]-3-(propan-2-ylamino)benzamide
CID 99806943
4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126439334
1-(2-methylphenyl)-N-(3-sulfamoylpropyl)pyrazole-4-carboxamide
CID 56788183

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide (CID 146087948) is 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1.
What is the InChIKey of 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is QSGNYVQABLEPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-5-2-3-7-16(13)20-11-15(10-19-20)17(21)18-9-14-6-4-8-22-12-14/h2-3,5,7,10-11,14H,4,6,8-9,12H2,1H3,(H,18,21).
What are the key properties of 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide?
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).