4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C27H29N5O — CID 55839656

IUPAC4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1
InChIInChI=1S/C27H29N5O/c28-20-21-12-14-22(15-13-21)30-16-7-17-31(19-18-30)27(33)26-24-10-5-2-6-11-25(24)32(29-26)23-8-3-1-4-9-23/h1,3-4,8-9,12-15H,2,5-7,10-11,16-19H2
InChIKeySJXHYRBSVSHZPX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.37
Rot. Bonds3

About 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55839656) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55839656
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1
InChIInChI=1S/C27H29N5O/c28-20-21-12-14-22(15-13-21)30-16-7-17-31(19-18-30)27(33)26-24-10-5-2-6-11-25(24)32(29-26)23-8-3-1-4-9-23/h1,3-4,8-9,12-15H,2,5-7,10-11,16-19H2
InChIKeySJXHYRBSVSHZPX-UHFFFAOYSA-N
XLogP4.37
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720732
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 16622795
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
2,2-dimethyl-1-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 55774855
3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
CID 56585856
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55775453
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 46454794
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 16599689
4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715972
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55839656) is 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1.
What is the InChIKey of 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is SJXHYRBSVSHZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-20-21-12-14-22(15-13-21)30-16-7-17-31(19-18-30)27(33)26-24-10-5-2-6-11-25(24)32(29-26)23-8-3-1-4-9-23/h1,3-4,8-9,12-15H,2,5-7,10-11,16-19H2.
What are the key properties of 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 439.56 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55839656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).