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

C23H27ClN4OS — CID 87698983

IUPAC(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
SMILESCOc1ccc([C@H]2[C@H](C)C(C(=S)NN3CCCCC3)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C23H27ClN4OS/c1-16-21(23(30)26-27-14-6-3-7-15-27)25-28(20-9-5-4-8-19(20)24)22(16)17-10-12-18(29-2)13-11-17/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,26,30)/t16-,22-/m1/s1
InChIKeyWAJDQMWNKJXIPY-OPAMFIHVSA-N
MW443.02 g/mol
LogP5.22
Rot. Bonds5

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

(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide (PubChem CID 87698983) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide.

Molecular Properties

Compound Name(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
PubChem CID87698983
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
SMILESCOc1ccc([C@H]2[C@H](C)C(C(=S)NN3CCCCC3)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C23H27ClN4OS/c1-16-21(23(30)26-27-14-6-3-7-15-27)25-28(20-9-5-4-8-19(20)24)22(16)17-10-12-18(29-2)13-11-17/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,26,30)/t16-,22-/m1/s1
InChIKeyWAJDQMWNKJXIPY-OPAMFIHVSA-N
XLogP5.22
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide
CID 57453067
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;hydrochloride
CID 87698545
(3R,4R)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-(3-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 69113143
(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 69112352
(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 15987446
(3R,4S)-2-(2-chlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112839
(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112005
(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-(3-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 69111750
2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57453053
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57453050
(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69111938
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?
The IUPAC name of (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide (CID 87698983) is (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide.
What is the SMILES notation for (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?
The canonical SMILES for (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide is COc1ccc([C@H]2[C@H](C)C(C(=S)NN3CCCCC3)=NN2c2ccccc2Cl)cc1.
What is the InChIKey of (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?
The InChIKey is WAJDQMWNKJXIPY-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-16-21(23(30)26-27-14-6-3-7-15-27)25-28(20-9-5-4-8-19(20)24)22(16)17-10-12-18(29-2)13-11-17/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,26,30)/t16-,22-/m1/s1.
What are the key properties of (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide?
(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide has a molecular weight of 443.02 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide is sourced from PubChem (CID 87698983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).