(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile

C18H13ClN4 — CID 47005650

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(/C#N)c1ccccn1
InChIInChI=1S/C18H13ClN4/c1-13-16(11-14(12-20)17-9-5-6-10-21-17)18(19)23(22-13)15-7-3-2-4-8-15/h2-11H,1H3/b14-11-
InChIKeyISMXPLCDVCNBQZ-KAMYIIQDSA-N
MW320.78 g/mol
LogP4.29
Rot. Bonds3

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 47005650) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID47005650
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(/C#N)c1ccccn1
InChIInChI=1S/C18H13ClN4/c1-13-16(11-14(12-20)17-9-5-6-10-21-17)18(19)23(22-13)15-7-3-2-4-8-15/h2-11H,1H3/b14-11-
InChIKeyISMXPLCDVCNBQZ-KAMYIIQDSA-N
XLogP4.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile (CID 47005650) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile is Cc1nn(-c2ccccc2)c(Cl)c1/C=C(/C#N)c1ccccn1.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is ISMXPLCDVCNBQZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H13ClN4/c1-13-16(11-14(12-20)17-9-5-6-10-21-17)18(19)23(22-13)15-7-3-2-4-8-15/h2-11H,1H3/b14-11-.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 320.78 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 47005650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).