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

C17H17N3O2 — CID 46680776

IUPAC3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESN#CCCCOC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C17H17N3O2/c18-11-4-5-12-22-17(21)16-14-9-6-10-15(14)20(19-16)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-10,12H2
InChIKeyBLGRRVSPECVWKI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds5

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

3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46680776) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46680776
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESN#CCCCOC(=O)c1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C17H17N3O2/c18-11-4-5-12-22-17(21)16-14-9-6-10-15(14)20(19-16)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-10,12H2
InChIKeyBLGRRVSPECVWKI-UHFFFAOYSA-N
XLogP2.82
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680891
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680843
1,3-thiazol-2-ylmethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 47588176
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528439
N-benzyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17492126
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
[4-(pyridin-2-ylmethoxy)phenyl]methyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 47085041
2-hydroxyethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 71938033
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528561

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46680776) is 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is N#CCCCOC(=O)c1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is BLGRRVSPECVWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-11-4-5-12-22-17(21)16-14-9-6-10-15(14)20(19-16)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-10,12H2.
What are the key properties of 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46680776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).