[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C19H18N2O3S — CID 8664383

IUPAC[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C19H18N2O3S/c1-12-14-11-17(19(23)24-16-10-6-5-9-15(16)22)25-18(14)21(20-12)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3/t16-/m1/s1
InChIKeyCOOAKPCPHMOXNS-MRXNPFEDSA-N
MW354.43 g/mol
LogP4.06
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8664383) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8664383
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C19H18N2O3S/c1-12-14-11-17(19(23)24-16-10-6-5-9-15(16)22)25-18(14)21(20-12)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3/t16-/m1/s1
InChIKeyCOOAKPCPHMOXNS-MRXNPFEDSA-N
XLogP4.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxooxolan-3-yl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999178
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 53034790
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamic acid
CID 66819242
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95139926
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-cyclopentyl-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3206569
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 8664383) is [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H]3CCCCC3=O)cc12.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is COOAKPCPHMOXNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-14-11-17(19(23)24-16-10-6-5-9-15(16)22)25-18(14)21(20-12)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8664383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).