(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

C20H17ClN4O — CID 47006188

IUPAC(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cccc(Cn2nc(C)c(/C=C(/C#N)c3ccccn3)c2Cl)c1
InChIInChI=1S/C20H17ClN4O/c1-14-18(11-16(12-22)19-8-3-4-9-23-19)20(21)25(24-14)13-15-6-5-7-17(10-15)26-2/h3-11H,13H2,1-2H3/b16-11-
InChIKeyBWFHAKVWFQKZAE-WJDWOHSUSA-N
MW364.84 g/mol
LogP4.36
Rot. Bonds5

About (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 47006188) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID47006188
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cccc(Cn2nc(C)c(/C=C(/C#N)c3ccccn3)c2Cl)c1
InChIInChI=1S/C20H17ClN4O/c1-14-18(11-16(12-22)19-8-3-4-9-23-19)20(21)25(24-14)13-15-6-5-7-17(10-15)26-2/h3-11H,13H2,1-2H3/b16-11-
InChIKeyBWFHAKVWFQKZAE-WJDWOHSUSA-N
XLogP4.36
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 4056061
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830519
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
N-[(E)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42995979
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9088503
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 30752863
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4780675
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (CID 47006188) is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is COc1cccc(Cn2nc(C)c(/C=C(/C#N)c3ccccn3)c2Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is BWFHAKVWFQKZAE-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-14-18(11-16(12-22)19-8-3-4-9-23-19)20(21)25(24-14)13-15-6-5-7-17(10-15)26-2/h3-11H,13H2,1-2H3/b16-11-.
What are the key properties of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 364.84 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 47006188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).