methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H13F2N3O3S — CID 4771423

IUPACmethyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC2
InChIInChI=1S/C14H13F2N3O3S/c1-22-13(21)10-7-3-2-4-9(7)23-12(10)17-11(20)8-5-6-19(18-8)14(15)16/h5-6,14H,2-4H2,1H3,(H,17,20)
InChIKeyTXROWYCVEVBWKP-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4771423) has the molecular formula C14H13F2N3O3S and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4771423
Molecular FormulaC14H13F2N3O3S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Namemethyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC2
InChIInChI=1S/C14H13F2N3O3S/c1-22-13(21)10-7-3-2-4-9(7)23-12(10)17-11(20)8-5-6-19(18-8)14(15)16/h5-6,14H,2-4H2,1H3,(H,17,20)
InChIKeyTXROWYCVEVBWKP-UHFFFAOYSA-N
XLogP2.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
methyl 2-[({4-nitro-1H-pyrazol-1-yl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1012266
methyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1229825
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
ethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1111138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4771423) is methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is TXROWYCVEVBWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3S/c1-22-13(21)10-7-3-2-4-9(7)23-12(10)17-11(20)8-5-6-19(18-8)14(15)16/h5-6,14H,2-4H2,1H3,(H,17,20).
What are the key properties of methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4771423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).