5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile

C25H29N5 — CID 122189364

IUPAC5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile
SMILESCc1ccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)cc1
InChIInChI=1S/C25H29N5/c1-20-9-11-23(12-10-20)29-17-15-28(16-18-29)13-6-14-30-21(2)24(19-26)25(27-30)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyJWMRTQQRBINKKT-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.25
Rot. Bonds6

About 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile

5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile (PubChem CID 122189364) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile
PubChem CID122189364
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile
SMILESCc1ccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)cc1
InChIInChI=1S/C25H29N5/c1-20-9-11-23(12-10-20)29-17-15-28(16-18-29)13-6-14-30-21(2)24(19-26)25(27-30)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyJWMRTQQRBINKKT-UHFFFAOYSA-N
XLogP4.25
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile (CID 122189364) is 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile is Cc1ccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)cc1.
What is the InChIKey of 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile?
The InChIKey is JWMRTQQRBINKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-20-9-11-23(12-10-20)29-17-15-28(16-18-29)13-6-14-30-21(2)24(19-26)25(27-30)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3.
What are the key properties of 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile?
5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile has a molecular weight of 399.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 122189364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).