1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C20H15ClN4 — CID 10125985

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClN4/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)25(13)12-16-5-8-19(21)24-11-16/h3-8,11H,12H2,1-2H3
InChIKeyDPXPYXUNICXZGV-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.61
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 10125985) has the molecular formula C20H15ClN4 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID10125985
Molecular FormulaC20H15ClN4
Molecular Weight346.82 g/mol
Exact Mass346.10
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClN4/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)25(13)12-16-5-8-19(21)24-11-16/h3-8,11H,12H2,1-2H3
InChIKeyDPXPYXUNICXZGV-UHFFFAOYSA-N
XLogP4.61
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Triprolidine
CID 5282443
Dexchlorpheniramine
CID 33036
Triprolidine Hydrochloride Anhydrous
CID 5702129
(-)-Chlorpheniramine
CID 716121
2-(4-Chlorophenyl)indolizine
CID 346941
2-Chloro-5-(1-methyl-2-pyrrolidinyl)pyridine
CID 10262111
alpha-(4-Chlorophenyl)-2-pyridineacetonitrile
CID 99025
3-(3-Pyridin-2-yl-pyrrol-1-yl)-benzonitrile
CID 10332109
4-(4-chlorobenzyl)-N-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]piperazin-1-amine
CID 5343521
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
CID 688585
3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
CID 4123225

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 10125985) is 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is DPXPYXUNICXZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)25(13)12-16-5-8-19(21)24-11-16/h3-8,11H,12H2,1-2H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 346.82 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 10125985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).