3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile

C24H31N5O — CID 56585856

IUPAC3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C24H31N5O/c1-18(2)22(17-25)27-13-15-28(16-14-27)24(30)23-20-11-7-4-8-12-21(20)29(26-23)19-9-5-3-6-10-19/h3,5-6,9-10,18,22H,4,7-8,11-16H2,1-2H3
InChIKeyUMOTWKWAUITCCE-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile

3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile (PubChem CID 56585856) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
PubChem CID56585856
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C24H31N5O/c1-18(2)22(17-25)27-13-15-28(16-14-27)24(30)23-20-11-7-4-8-12-21(20)29(26-23)19-9-5-3-6-10-19/h3,5-6,9-10,18,22H,4,7-8,11-16H2,1-2H3
InChIKeyUMOTWKWAUITCCE-UHFFFAOYSA-N
XLogP3.45
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 16622795
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55775453
[4-(3,3-dimethylbutyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55905678
[4-(methylamino)piperidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119560961
[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-aminopiperidin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 119373981
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 46454794

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile (CID 56585856) is 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile is CC(C)C(C#N)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1.
What is the InChIKey of 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is UMOTWKWAUITCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18(2)22(17-25)27-13-15-28(16-14-27)24(30)23-20-11-7-4-8-12-21(20)29(26-23)19-9-5-3-6-10-19/h3,5-6,9-10,18,22H,4,7-8,11-16H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile?
3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 405.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56585856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).