4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H24FN5O — CID 55720732

IUPAC4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)CC2)cc1
InChIInChI=1S/C25H24FN5O/c26-19-7-11-21(12-8-19)31-23-4-1-3-22(23)24(28-31)25(32)30-14-2-13-29(15-16-30)20-9-5-18(17-27)6-10-20/h5-12H,1-4,13-16H2
InChIKeyHMYFROCOQSSBGI-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.72
Rot. Bonds3

About 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720732) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720732
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)CC2)cc1
InChIInChI=1S/C25H24FN5O/c26-19-7-11-21(12-8-19)31-23-4-1-3-22(23)24(28-31)25(32)30-14-2-13-29(15-16-30)20-9-5-18(17-27)6-10-20/h5-12H,1-4,13-16H2
InChIKeyHMYFROCOQSSBGI-UHFFFAOYSA-N
XLogP3.72
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389026
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55487253
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 16599689
(3S)-1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119113579
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16594851
4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721063
1-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24660925
1-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671541
4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-2-one
CID 25470523
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
[1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55702702

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720732) is 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)CC2)cc1.
What is the InChIKey of 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HMYFROCOQSSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-19-7-11-21(12-8-19)31-23-4-1-3-22(23)24(28-31)25(32)30-14-2-13-29(15-16-30)20-9-5-18(17-27)6-10-20/h5-12H,1-4,13-16H2.
What are the key properties of 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).