4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H26FN5O — CID 55721063

IUPAC4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O/c1-18(2)24-23(17-28-31(24)22-10-6-20(26)7-11-22)25(32)30-13-3-12-29(14-15-30)21-8-4-19(16-27)5-9-21/h4-11,17-18H,3,12-15H2,1-2H3
InChIKeyAKBUGCRZFJTKNJ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.36
Rot. Bonds4

About 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55721063) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55721063
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O/c1-18(2)24-23(17-28-31(24)22-10-6-20(26)7-11-22)25(32)30-13-3-12-29(14-15-30)21-8-4-19(16-27)5-9-21/h4-11,17-18H,3,12-15H2,1-2H3
InChIKeyAKBUGCRZFJTKNJ-UHFFFAOYSA-N
XLogP4.36
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720927
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119416222
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99638797
4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720732
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 134005322
1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 31901327
2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 55657260
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
(2,2-dimethylmorpholin-4-yl)-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 86981283
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119646121

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55721063) is 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is AKBUGCRZFJTKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-18(2)24-23(17-28-31(24)22-10-6-20(26)7-11-22)25(32)30-13-3-12-29(14-15-30)21-8-4-19(16-27)5-9-21/h4-11,17-18H,3,12-15H2,1-2H3.
What are the key properties of 4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 431.52 g/mol, XLogP of 4.36, 4 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-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55721063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).