1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile

C19H16F2N4O — CID 178171452

IUPAC1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
SMILESC=C/C(=C/C=C\C)c1ccc(C(C)=O)c(-n2nc(C#N)cc2C(F)F)n1
InChIInChI=1S/C19H16F2N4O/c1-4-6-7-13(5-2)16-9-8-15(12(3)26)19(23-16)25-17(18(20)21)10-14(11-22)24-25/h4-10,18H,2H2,1,3H3/b6-4-,13-7-
InChIKeyJFCXNPIWRSSWFR-LNPZZTDESA-N
MW354.36 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile

1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile (PubChem CID 178171452) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
PubChem CID178171452
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
SMILESC=C/C(=C/C=C\C)c1ccc(C(C)=O)c(-n2nc(C#N)cc2C(F)F)n1
InChIInChI=1S/C19H16F2N4O/c1-4-6-7-13(5-2)16-9-8-15(12(3)26)19(23-16)25-17(18(20)21)10-14(11-22)24-25/h4-10,18H,2H2,1,3H3/b6-4-,13-7-
InChIKeyJFCXNPIWRSSWFR-LNPZZTDESA-N
XLogP4.42
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile (CID 178171452) is 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile is C=C/C(=C/C=C\C)c1ccc(C(C)=O)c(-n2nc(C#N)cc2C(F)F)n1.
What is the InChIKey of 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is JFCXNPIWRSSWFR-LNPZZTDESA-N. The full InChI is InChI=1S/C19H16F2N4O/c1-4-6-7-13(5-2)16-9-8-15(12(3)26)19(23-16)25-17(18(20)21)10-14(11-22)24-25/h4-10,18H,2H2,1,3H3/b6-4-,13-7-.
What are the key properties of 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile?
1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 354.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-6-[(3Z,5Z)-hepta-1,3,5-trien-3-yl]-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 178171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).