N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C16H19N3O2S — CID 111597195

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCC2(O)CCSC2)cn1
InChIInChI=1S/C16H19N3O2S/c1-12-4-2-3-5-14(12)19-9-13(8-18-19)15(20)17-10-16(21)6-7-22-11-16/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,17,20)
InChIKeyKBBKOTYNZCJFSX-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.78
Rot. Bonds4

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

N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 111597195) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID111597195
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCC2(O)CCSC2)cn1
InChIInChI=1S/C16H19N3O2S/c1-12-4-2-3-5-14(12)19-9-13(8-18-19)15(20)17-10-16(21)6-7-22-11-16/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,17,20)
InChIKeyKBBKOTYNZCJFSX-UHFFFAOYSA-N
XLogP1.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
CID 111596832
1-(2-methylphenyl)-N-(3-sulfamoylpropyl)pyrazole-4-carboxamide
CID 56788183
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
N-[(3-hydroxythiolan-3-yl)methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 111970532
N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 111698305
5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 111597138
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948
1-(2-methylphenyl)-N-[[(2R)-6-oxopiperidin-2-yl]methyl]pyrazole-4-carboxamide
CID 154844458
2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119223849
N-[(3-hydroxythiolan-3-yl)methyl]-4-(1,3-oxazol-5-yl)benzamide
CID 111596930

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 111597195) is N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)NCC2(O)CCSC2)cn1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is KBBKOTYNZCJFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-4-2-3-5-14(12)19-9-13(8-18-19)15(20)17-10-16(21)6-7-22-11-16/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,17,20).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 111597195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).