(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide

C20H23ClN4OS — CID 69112635

IUPAC(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1cccs1
InChIInChI=1S/C20H23ClN4OS/c1-14-18(20(26)23-24-11-5-2-6-12-24)22-25(16-9-4-3-8-15(16)21)19(14)17-10-7-13-27-17/h3-4,7-10,13-14,19H,2,5-6,11-12H2,1H3,(H,23,26)/t14-,19-/m0/s1
InChIKeyDFQWXBGRGXQYOC-LIRRHRJNSA-N
MW402.95 g/mol
LogP4.47
Rot. Bonds4

About (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide

(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112635) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69112635
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1cccs1
InChIInChI=1S/C20H23ClN4OS/c1-14-18(20(26)23-24-11-5-2-6-12-24)22-25(16-9-4-3-8-15(16)21)19(14)17-10-7-13-27-17/h3-4,7-10,13-14,19H,2,5-6,11-12H2,1H3,(H,23,26)/t14-,19-/m0/s1
InChIKeyDFQWXBGRGXQYOC-LIRRHRJNSA-N
XLogP4.47
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide (CID 69112635) is (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1cccs1.
What is the InChIKey of (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is DFQWXBGRGXQYOC-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-14-18(20(26)23-24-11-5-2-6-12-24)22-25(16-9-4-3-8-15(16)21)19(14)17-10-7-13-27-17/h3-4,7-10,13-14,19H,2,5-6,11-12H2,1H3,(H,23,26)/t14-,19-/m0/s1.
What are the key properties of (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide?
(3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(2-chlorophenyl)-4-methyl-N-piperidin-1-yl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).