N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide

C13H21N3O2S — CID 129001193

IUPACN-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESCCC(CSC)NC(=O)c1cn[nH]c1C1CCOC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(8-19-2)15-13(17)11-6-14-16-12(11)9-4-5-18-7-9/h6,9-10H,3-5,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyRKJLMGQKJVAPSM-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.78
Rot. Bonds6

About N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide

N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 129001193) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID129001193
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESCCC(CSC)NC(=O)c1cn[nH]c1C1CCOC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(8-19-2)15-13(17)11-6-14-16-12(11)9-4-5-18-7-9/h6,9-10H,3-5,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyRKJLMGQKJVAPSM-UHFFFAOYSA-N
XLogP1.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(dicyclopropylmethyl)-5-[(3R)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129471954
N-[(2R)-1-(4-methylphenyl)sulfanylpropan-2-yl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 125138417
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
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069
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-methoxy-3-pyridinyl)methyl]-5-[(3S)-oxolan-3-yl]-1H-pyrazole-4-carboxamide
CID 129472950
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
5-[(3R)-oxolan-3-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 129474098

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide (CID 129001193) is N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide is CCC(CSC)NC(=O)c1cn[nH]c1C1CCOC1.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is RKJLMGQKJVAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-10(8-19-2)15-13(17)11-6-14-16-12(11)9-4-5-18-7-9/h6,9-10H,3-5,7-8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide?
N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 283.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-5-(oxolan-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 129001193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).