5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile

C14H15ClN4 — CID 133286162

IUPAC5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
SMILESCn1cc(CCCNc2ccc(Cl)cc2C#N)cn1
InChIInChI=1S/C14H15ClN4/c1-19-10-11(9-18-19)3-2-6-17-14-5-4-13(15)7-12(14)8-16/h4-5,7,9-10,17H,2-3,6H2,1H3
InChIKeyNPUQWWFRDCPQOR-UHFFFAOYSA-N
MW274.76 g/mol
LogP2.99
Rot. Bonds5

About 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile

5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile (PubChem CID 133286162) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
PubChem CID133286162
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
SMILESCn1cc(CCCNc2ccc(Cl)cc2C#N)cn1
InChIInChI=1S/C14H15ClN4/c1-19-10-11(9-18-19)3-2-6-17-14-5-4-13(15)7-12(14)8-16/h4-5,7,9-10,17H,2-3,6H2,1H3
InChIKeyNPUQWWFRDCPQOR-UHFFFAOYSA-N
XLogP2.99
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-4-carbonitrile
CID 114287753
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347600
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
7-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]quinolin-4-amine
CID 78955180
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile (CID 133286162) is 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile is Cn1cc(CCCNc2ccc(Cl)cc2C#N)cn1.
What is the InChIKey of 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile?
The InChIKey is NPUQWWFRDCPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-19-10-11(9-18-19)3-2-6-17-14-5-4-13(15)7-12(14)8-16/h4-5,7,9-10,17H,2-3,6H2,1H3.
What are the key properties of 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile?
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile has a molecular weight of 274.76 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile is sourced from PubChem (CID 133286162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).