1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C17H15N3O2S — CID 47588176

IUPAC1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCc1nccs1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C17H15N3O2S/c21-17(22-11-15-18-9-10-23-15)16-13-7-4-8-14(13)20(19-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2
InChIKeyBHYKSEBCRFRLSR-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.17
Rot. Bonds4

About 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 47588176) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID47588176
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCc1nccs1)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C17H15N3O2S/c21-17(22-11-15-18-9-10-23-15)16-13-7-4-8-14(13)20(19-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2
InChIKeyBHYKSEBCRFRLSR-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528439
[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 47085041
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680843
2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680891
3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680776
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
[2-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681221
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485389

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 47588176) is 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(OCc1nccs1)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is BHYKSEBCRFRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-17(22-11-15-18-9-10-23-15)16-13-7-4-8-14(13)20(19-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2.
What are the key properties of 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 47588176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).