1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide

C16H20FN3O2S — CID 71975342

IUPAC1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide
SMILESCSCC(C)N(C)C(=O)c1nn(-c2ccc(F)cc2C)cc1O
InChIInChI=1S/C16H20FN3O2S/c1-10-7-12(17)5-6-13(10)20-8-14(21)15(18-20)16(22)19(3)11(2)9-23-4/h5-8,11,21H,9H2,1-4H3
InChIKeyPEQVMUIUQXHEPV-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide

1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide (PubChem CID 71975342) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide
PubChem CID71975342
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide
SMILESCSCC(C)N(C)C(=O)c1nn(-c2ccc(F)cc2C)cc1O
InChIInChI=1S/C16H20FN3O2S/c1-10-7-12(17)5-6-13(10)20-8-14(21)15(18-20)16(22)19(3)11(2)9-23-4/h5-8,11,21H,9H2,1-4H3
InChIKeyPEQVMUIUQXHEPV-UHFFFAOYSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide (CID 71975342) is 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide is CSCC(C)N(C)C(=O)c1nn(-c2ccc(F)cc2C)cc1O.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is PEQVMUIUQXHEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-10-7-12(17)5-6-13(10)20-8-14(21)15(18-20)16(22)19(3)11(2)9-23-4/h5-8,11,21H,9H2,1-4H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide?
1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 71975342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).