5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C14H8Cl3F3N4 — CID 137357883

IUPAC5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC/C=C/Cl
InChIInChI=1S/C14H8Cl3F3N4/c15-2-1-3-22-13-8(6-21)7-23-24(13)12-10(16)4-9(5-11(12)17)14(18,19)20/h1-2,4-5,7,22H,3H2/b2-1+
InChIKeyVMOXFVJPNZIZDS-OWOJBTEDSA-N
MW395.60 g/mol
LogP5.23
Rot. Bonds4

About 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 137357883) has the molecular formula C14H8Cl3F3N4 and a molecular weight of 395.60 g/mol. Its IUPAC name is 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID137357883
Molecular FormulaC14H8Cl3F3N4
Molecular Weight395.60 g/mol
Exact Mass393.98
IUPAC Name5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC/C=C/Cl
InChIInChI=1S/C14H8Cl3F3N4/c15-2-1-3-22-13-8(6-21)7-23-24(13)12-10(16)4-9(5-11(12)17)14(18,19)20/h1-2,4-5,7,22H,3H2/b2-1+
InChIKeyVMOXFVJPNZIZDS-OWOJBTEDSA-N
XLogP5.23
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 137357883) is 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC/C=C/Cl.
What is the InChIKey of 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is VMOXFVJPNZIZDS-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H8Cl3F3N4/c15-2-1-3-22-13-8(6-21)7-23-24(13)12-10(16)4-9(5-11(12)17)14(18,19)20/h1-2,4-5,7,22H,3H2/b2-1+.
What are the key properties of 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 395.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 137357883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).