dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate

C22H27N3O6S — CID 4657640

IUPACdimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)C2CCCCC2C(=O)c2cccs2)cn1
InChIInChI=1S/C22H27N3O6S/c1-30-19(26)10-15(11-20(27)31-2)25-13-14(12-23-25)24-22(29)17-7-4-3-6-16(17)21(28)18-8-5-9-32-18/h5,8-9,12-13,15-17H,3-4,6-7,10-11H2,1-2H3,(H,24,29)
InChIKeyFTFCBTWQTLGCKH-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.24
Rot. Bonds9

About dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate (PubChem CID 4657640) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate
PubChem CID4657640
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Namedimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)C2CCCCC2C(=O)c2cccs2)cn1
InChIInChI=1S/C22H27N3O6S/c1-30-19(26)10-15(11-20(27)31-2)25-13-14(12-23-25)24-22(29)17-7-4-3-6-16(17)21(28)18-8-5-9-32-18/h5,8-9,12-13,15-17H,3-4,6-7,10-11H2,1-2H3,(H,24,29)
InChIKeyFTFCBTWQTLGCKH-UHFFFAOYSA-N
XLogP3.24
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 62904242
methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate
CID 11044162
dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3754878
dimethyl 3-[4-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3757459
2-amino-N-(1-propan-2-ylpyrazol-4-yl)cyclopentane-1-carboxamide
CID 64824835
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]cyclohexane-1-carboxamide
CID 64824534
dimethyl 3-[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3848159
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3757458
dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3862990
N-[1-[[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 49055305
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321
methyl 2-[cyclopentyl(thiophene-2-carbonyl)amino]acetate
CID 80709531

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate (CID 4657640) is dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate is COC(=O)CC(CC(=O)OC)n1cc(NC(=O)C2CCCCC2C(=O)c2cccs2)cn1.
What is the InChIKey of dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate?
The InChIKey is FTFCBTWQTLGCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-30-19(26)10-15(11-20(27)31-2)25-13-14(12-23-25)24-22(29)17-7-4-3-6-16(17)21(28)18-8-5-9-32-18/h5,8-9,12-13,15-17H,3-4,6-7,10-11H2,1-2H3,(H,24,29).
What are the key properties of dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate has a molecular weight of 461.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 4657640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).