(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H26N4O2S — CID 92592370

IUPAC(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cn[nH]c2C)C1
InChIInChI=1S/C23H26N4O2S/c1-3-24-22(29)23(9-10-27(15-23)21(28)20-13-25-26-16(20)2)12-17-4-6-18(7-5-17)19-8-11-30-14-19/h4-8,11,13-14H,3,9-10,12,15H2,1-2H3,(H,24,29)(H,25,26)/t23-/m0/s1
InChIKeyYGIUFGRSGUOEBH-QHCPKHFHSA-N
MW422.55 g/mol
LogP3.66
Rot. Bonds6

About (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592370) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592370
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cn[nH]c2C)C1
InChIInChI=1S/C23H26N4O2S/c1-3-24-22(29)23(9-10-27(15-23)21(28)20-13-25-26-16(20)2)12-17-4-6-18(7-5-17)19-8-11-30-14-19/h4-8,11,13-14H,3,9-10,12,15H2,1-2H3,(H,24,29)(H,25,26)/t23-/m0/s1
InChIKeyYGIUFGRSGUOEBH-QHCPKHFHSA-N
XLogP3.66
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592370) is (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cn[nH]c2C)C1.
What is the InChIKey of (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is YGIUFGRSGUOEBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-24-22(29)23(9-10-27(15-23)21(28)20-13-25-26-16(20)2)12-17-4-6-18(7-5-17)19-8-11-30-14-19/h4-8,11,13-14H,3,9-10,12,15H2,1-2H3,(H,24,29)(H,25,26)/t23-/m0/s1.
What are the key properties of (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).