5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

C21H24N4OS — CID 31162447

IUPAC5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCc1cc(C)c(-n2cccn2)c(CN2CCC[C@H]2c2ccc(C(N)=O)s2)c1
InChIInChI=1S/C21H24N4OS/c1-14-11-15(2)20(25-10-4-8-23-25)16(12-14)13-24-9-3-5-17(24)18-6-7-19(27-18)21(22)26/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H2,22,26)/t17-/m0/s1
InChIKeyMHXXXURASNUITI-KRWDZBQOSA-N
MW380.52 g/mol
LogP3.99
Rot. Bonds5

About 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 31162447) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID31162447
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCc1cc(C)c(-n2cccn2)c(CN2CCC[C@H]2c2ccc(C(N)=O)s2)c1
InChIInChI=1S/C21H24N4OS/c1-14-11-15(2)20(25-10-4-8-23-25)16(12-14)13-24-9-3-5-17(24)18-6-7-19(27-18)21(22)26/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H2,22,26)/t17-/m0/s1
InChIKeyMHXXXURASNUITI-KRWDZBQOSA-N
XLogP3.99
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (CID 31162447) is 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is Cc1cc(C)c(-n2cccn2)c(CN2CCC[C@H]2c2ccc(C(N)=O)s2)c1.
What is the InChIKey of 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is MHXXXURASNUITI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14-11-15(2)20(25-10-4-8-23-25)16(12-14)13-24-9-3-5-17(24)18-6-7-19(27-18)21(22)26/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H2,22,26)/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 31162447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).