N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

C21H22ClN3O2S — CID 93131000

IUPACN-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1Cl)C(=O)C1CCC1
InChIInChI=1S/C21H22ClN3O2S/c1-24(21(27)14-6-4-7-14)13-20(26)25-18(15-8-2-3-9-16(15)22)12-17(23-25)19-10-5-11-28-19/h2-3,5,8-11,14,18H,4,6-7,12-13H2,1H3/t18-/m0/s1
InChIKeyDEWCLMOMROBBAK-SFHVURJKSA-N
MW415.95 g/mol
LogP4.34
Rot. Bonds5

About N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (PubChem CID 93131000) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
PubChem CID93131000
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1Cl)C(=O)C1CCC1
InChIInChI=1S/C21H22ClN3O2S/c1-24(21(27)14-6-4-7-14)13-20(26)25-18(15-8-2-3-9-16(15)22)12-17(23-25)19-10-5-11-28-19/h2-3,5,8-11,14,18H,4,6-7,12-13H2,1H3/t18-/m0/s1
InChIKeyDEWCLMOMROBBAK-SFHVURJKSA-N
XLogP4.34
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51067508
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93131320
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 93131011
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93131321
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93131312
N-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129270
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93131186
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130971
2-chloro-N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]benzamide
CID 93131261
N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93130982
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93130653
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93129813

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (CID 93131000) is N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1Cl)C(=O)C1CCC1.
What is the InChIKey of N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The InChIKey is DEWCLMOMROBBAK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-24(21(27)14-6-4-7-14)13-20(26)25-18(15-8-2-3-9-16(15)22)12-17(23-25)19-10-5-11-28-19/h2-3,5,8-11,14,18H,4,6-7,12-13H2,1H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 93131000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).