N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide

C18H23N3O2S — CID 125138417

IUPACN-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(SC[C@@H](C)NC(=O)c2cn[nH]c2[C@@H]2CCOC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-12-3-5-15(6-4-12)24-11-13(2)20-18(22)16-9-19-21-17(16)14-7-8-23-10-14/h3-6,9,13-14H,7-8,10-11H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKeyUZYXFQQRANSDLL-ZIAGYGMSSA-N
MW345.47 g/mol
LogP3.13
Rot. Bonds6

About N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide

N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 125138417) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID125138417
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(SC[C@@H](C)NC(=O)c2cn[nH]c2[C@@H]2CCOC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-12-3-5-15(6-4-12)24-11-13(2)20-18(22)16-9-19-21-17(16)14-7-8-23-10-14/h3-6,9,13-14H,7-8,10-11H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKeyUZYXFQQRANSDLL-ZIAGYGMSSA-N
XLogP3.13
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
CID 129001193
N-(dicyclopropylmethyl)-5-[(3R)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129471954
5-[(3S)-oxolan-3-yl]-N-[(1R)-1-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 129472917
5-[(3R)-oxolan-3-yl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 129337305
N-(furan-2-ylmethyl)-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129472298
N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
CID 128970509
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
CID 128968081
N-(2,3-dihydro-1-benzofuran-3-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
CID 129000622
N-[2-(2-fluorophenyl)ethyl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129338521
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069
N-[(2-methoxy-3-pyridinyl)methyl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129472950
N-methyl-5-[(3R)-oxolan-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
CID 129472204

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide (CID 125138417) is N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide is Cc1ccc(SC[C@@H](C)NC(=O)c2cn[nH]c2[C@@H]2CCOC2)cc1.
What is the InChIKey of N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is UZYXFQQRANSDLL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-3-5-15(6-4-12)24-11-13(2)20-18(22)16-9-19-21-17(16)14-7-8-23-10-14/h3-6,9,13-14H,7-8,10-11H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1.
What are the key properties of N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide?
N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 125138417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).