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

C22H25N3O4S — CID 93131312

IUPACN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
SMILESCOc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)C(=O)C2CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-24(22(27)14-6-7-14)13-21(26)25-18(12-17(23-25)20-5-4-10-30-20)16-11-15(28-2)8-9-19(16)29-3/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3/t18-/m0/s1
InChIKeyWYOPERMFWFXXDC-SFHVURJKSA-N
MW427.53 g/mol
LogP3.31
Rot. Bonds7

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide (PubChem CID 93131312) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
PubChem CID93131312
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
SMILESCOc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)C(=O)C2CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-24(22(27)14-6-7-14)13-21(26)25-18(12-17(23-25)20-5-4-10-30-20)16-11-15(28-2)8-9-19(16)29-3/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3/t18-/m0/s1
InChIKeyWYOPERMFWFXXDC-SFHVURJKSA-N
XLogP3.31
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93131321
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93131299
N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93131000
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)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93129823
N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 51067717
1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 46138886
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98176686
N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 51067632
N-methyl-N-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51067508

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide (CID 93131312) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide is COc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)C(=O)C2CC2)c1.
What is the InChIKey of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide?
The InChIKey is WYOPERMFWFXXDC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(22(27)14-6-7-14)13-21(26)25-18(12-17(23-25)20-5-4-10-30-20)16-11-15(28-2)8-9-19(16)29-3/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide?
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 93131312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).