4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile

C22H22ClN5 — CID 175265520

IUPAC4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
SMILES[H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIInChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+
InChIKeyCAQTWXIQSPEGKU-LKUDQCMESA-N
MW391.91 g/mol
LogP5.30
Rot. Bonds6

About 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile

4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile (PubChem CID 175265520) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
PubChem CID175265520
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
SMILES[H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIInChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+
InChIKeyCAQTWXIQSPEGKU-LKUDQCMESA-N
XLogP5.30
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile 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 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile (CID 175265520) is 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile is [H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1.
What is the InChIKey of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The InChIKey is CAQTWXIQSPEGKU-LKUDQCMESA-N. The full InChI is InChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+.
What are the key properties of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile has a molecular weight of 391.91 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 175265520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).