4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile

C25H28ClN7 — CID 649837

IUPAC4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C25H28ClN7/c1-18-6-11-21(26)16-23(18)31-12-14-32(15-13-31)24(20-9-7-19(17-27)8-10-20)25-28-29-30-33(25)22-4-2-3-5-22/h6-11,16,22,24H,2-5,12-15H2,1H3
InChIKeyNNBHCZXOHFSMTR-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.53
Rot. Bonds5

About 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile

4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 649837) has the molecular formula C25H28ClN7 and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
PubChem CID649837
Molecular FormulaC25H28ClN7
Molecular Weight462.00 g/mol
Exact Mass461.21
IUPAC Name4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C25H28ClN7/c1-18-6-11-21(26)16-23(18)31-12-14-32(15-13-31)24(20-9-7-19(17-27)8-10-20)25-28-29-30-33(25)22-4-2-3-5-22/h6-11,16,22,24H,2-5,12-15H2,1H3
InChIKeyNNBHCZXOHFSMTR-UHFFFAOYSA-N
XLogP4.53
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-((2-chlorobenzyl)(1-(1-ethyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45271451
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45273222
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273223
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
4-((2-chlorobenzyl)((1-methyl-1H-tetrazol-5-yl)methyl)amino)-2-chlorobenzonitrile
CID 45268071
4-((2-chlorobenzyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268072
4-((2-chlorobenzyl)(1-(1-isopropyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45268078
2-chloro-4-(isobutyl(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45269807
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3193659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile (CID 649837) is 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile is Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is NNBHCZXOHFSMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7/c1-18-6-11-21(26)16-23(18)31-12-14-32(15-13-31)24(20-9-7-19(17-27)8-10-20)25-28-29-30-33(25)22-4-2-3-5-22/h6-11,16,22,24H,2-5,12-15H2,1H3.
What are the key properties of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 462.00 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 649837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).