3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide

C17H23N3O4S — CID 124843377

IUPAC3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CO)CCSC)[nH]n2)cc1OC
InChIInChI=1S/C17H23N3O4S/c1-23-15-5-4-11(8-16(15)24-2)13-9-14(20-19-13)17(22)18-12(10-21)6-7-25-3/h4-5,8-9,12,21H,6-7,10H2,1-3H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyDPPZNQVQZKTMTA-GFCCVEGCSA-N
MW365.46 g/mol
LogP1.94
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 124843377) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID124843377
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CO)CCSC)[nH]n2)cc1OC
InChIInChI=1S/C17H23N3O4S/c1-23-15-5-4-11(8-16(15)24-2)13-9-14(20-19-13)17(22)18-12(10-21)6-7-25-3/h4-5,8-9,12,21H,6-7,10H2,1-3H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyDPPZNQVQZKTMTA-GFCCVEGCSA-N
XLogP1.94
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 91822959
3-(3,4-dimethoxyphenyl)-N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-1H-pyrazole-5-carboxamide
CID 124853927
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide
CID 91637802
(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
CID 120615160
(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119364011
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methoxy-6-methylbenzamide
CID 131917983
4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119352752
3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
CID 71701404
3-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-pyrazole-5-carboxamide
CID 71704281
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 91823512

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide (CID 124843377) is 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N[C@@H](CO)CCSC)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DPPZNQVQZKTMTA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-23-15-5-4-11(8-16(15)24-2)13-9-14(20-19-13)17(22)18-12(10-21)6-7-25-3/h4-5,8-9,12,21H,6-7,10H2,1-3H3,(H,18,22)(H,19,20)/t12-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 124843377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).