3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile

C18H12ClFN4 — CID 2351455

IUPAC3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/c1cccc(C#N)c1
InChIInChI=1S/C18H12ClFN4/c1-12-17(11-22-15-4-2-3-13(9-15)10-21)18(19)24(23-12)16-7-5-14(20)6-8-16/h2-9,11H,1H3/b22-11+
InChIKeySERUBGWRMXQLMJ-SSDVNMTOSA-N
MW338.77 g/mol
LogP4.60
Rot. Bonds3

About 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile

3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile (PubChem CID 2351455) has the molecular formula C18H12ClFN4 and a molecular weight of 338.77 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile
PubChem CID2351455
Molecular FormulaC18H12ClFN4
Molecular Weight338.77 g/mol
Exact Mass338.07
IUPAC Name3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/c1cccc(C#N)c1
InChIInChI=1S/C18H12ClFN4/c1-12-17(11-22-15-4-2-3-13(9-15)10-21)18(19)24(23-12)16-7-5-14(20)6-8-16/h2-9,11H,1H3/b22-11+
InChIKeySERUBGWRMXQLMJ-SSDVNMTOSA-N
XLogP4.60
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile?
The IUPAC name of 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile (CID 2351455) is 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/c1cccc(C#N)c1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile?
The InChIKey is SERUBGWRMXQLMJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H12ClFN4/c1-12-17(11-22-15-4-2-3-13(9-15)10-21)18(19)24(23-12)16-7-5-14(20)6-8-16/h2-9,11H,1H3/b22-11+.
What are the key properties of 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile?
3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile has a molecular weight of 338.77 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzonitrile is sourced from PubChem (CID 2351455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).