1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole

C12H11ClF4N2 — CID 170786682

IUPAC1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole
SMILESC=C(/C=C\C(CCl)=C(/C)F)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H11ClF4N2/c1-8(3-4-10(5-13)9(2)14)19-7-11(6-18-19)12(15,16)17/h3-4,6-7H,1,5H2,2H3/b4-3-,10-9-
InChIKeyXXTVGPWQJSNGCB-RTAKVZRXSA-N
MW294.68 g/mol
LogP4.41
Rot. Bonds4

About 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole

1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole (PubChem CID 170786682) has the molecular formula C12H11ClF4N2 and a molecular weight of 294.68 g/mol. Its IUPAC name is 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole
PubChem CID170786682
Molecular FormulaC12H11ClF4N2
Molecular Weight294.68 g/mol
Exact Mass294.05
IUPAC Name1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole
SMILESC=C(/C=C\C(CCl)=C(/C)F)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H11ClF4N2/c1-8(3-4-10(5-13)9(2)14)19-7-11(6-18-19)12(15,16)17/h3-4,6-7H,1,5H2,2H3/b4-3-,10-9-
InChIKeyXXTVGPWQJSNGCB-RTAKVZRXSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
CID 130228195
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
1-(5-Propan-2-ylcyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)pyrazole
CID 153557751
1-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methylpyrazole
CID 156184274
1-(Difluoromethyl)-4-(4-ethenylpyrazol-1-yl)-2-methylidenepyridine
CID 166905996
4-ethynyl-1-[(2E,4E,6E)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
CID 173699823
(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
CID 177316698
1-(4-Chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole
CID 77051866
1-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-4-methyl-3-methylchloranuidylpyrazole
CID 145695198
4-Methyl-1-(2-methylbenzene-5-id-1-yl)pyrazole;yttrium
CID 57678902
1-Cyclohexa-1,5-dien-1-yl-4-methylpyrazole
CID 90837464
N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine
CID 129169287

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole (CID 170786682) is 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole is C=C(/C=C\C(CCl)=C(/C)F)n1cc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole?
The InChIKey is XXTVGPWQJSNGCB-RTAKVZRXSA-N. The full InChI is InChI=1S/C12H11ClF4N2/c1-8(3-4-10(5-13)9(2)14)19-7-11(6-18-19)12(15,16)17/h3-4,6-7H,1,5H2,2H3/b4-3-,10-9-.
What are the key properties of 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole?
1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole has a molecular weight of 294.68 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170786682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).