3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide

C20H23N3O4S — CID 99981286

IUPAC3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC[C@H](O)c3ccsc3)n(C)n2)c1
InChIInChI=1S/C20H23N3O4S/c1-23-17(20(25)21-8-6-18(24)13-7-9-28-12-13)11-16(22-23)15-10-14(26-2)4-5-19(15)27-3/h4-5,7,9-12,18,24H,6,8H2,1-3H3,(H,21,25)/t18-/m0/s1
InChIKeyVTEXEEUBEUYGRD-SFHVURJKSA-N
MW401.49 g/mol
LogP3.02
Rot. Bonds8

About 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide (PubChem CID 99981286) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide
PubChem CID99981286
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC[C@H](O)c3ccsc3)n(C)n2)c1
InChIInChI=1S/C20H23N3O4S/c1-23-17(20(25)21-8-6-18(24)13-7-9-28-12-13)11-16(22-23)15-10-14(26-2)4-5-19(15)27-3/h4-5,7,9-12,18,24H,6,8H2,1-3H3,(H,21,25)/t18-/m0/s1
InChIKeyVTEXEEUBEUYGRD-SFHVURJKSA-N
XLogP3.02
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-methyl-N-[(2-thiophen-3-ylphenyl)methyl]pyrazole-5-carboxamide
CID 71809940
3-(2,5-dimethoxyphenyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 121083972
3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121084117
N-(cyclohexylmethyl)-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121083958
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121132078
3-(2,5-dimethoxyphenyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121120921
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)acetamide
CID 86264109
3-(2,5-dimethoxyphenyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 121122834
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121137872
N-(3-hydroxy-3-thiophen-3-ylpropyl)-2-(3-methoxyphenoxy)acetamide
CID 121132117
3-(2,5-dimethoxyphenyl)-1-methyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide
CID 121165342
3-(2,5-dimethoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294915

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide (CID 99981286) is 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCC[C@H](O)c3ccsc3)n(C)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is VTEXEEUBEUYGRD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23-17(20(25)21-8-6-18(24)13-7-9-28-12-13)11-16(22-23)15-10-14(26-2)4-5-19(15)27-3/h4-5,7,9-12,18,24H,6,8H2,1-3H3,(H,21,25)/t18-/m0/s1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 99981286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).