[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol

C17H19ClFN3O — CID 123401643

IUPAC[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol
SMILESCC=C(Cl)C(=CCC)c1nn(-c2cc(F)ncc2C)cc1CO
InChIInChI=1S/C17H19ClFN3O/c1-4-6-13(14(18)5-2)17-12(10-23)9-22(21-17)15-7-16(19)20-8-11(15)3/h5-9,23H,4,10H2,1-3H3
InChIKeyBFACAOVRMRJIGW-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.14
Rot. Bonds5

About [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol

[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol (PubChem CID 123401643) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol
PubChem CID123401643
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol
SMILESCC=C(Cl)C(=CCC)c1nn(-c2cc(F)ncc2C)cc1CO
InChIInChI=1S/C17H19ClFN3O/c1-4-6-13(14(18)5-2)17-12(10-23)9-22(21-17)15-7-16(19)20-8-11(15)3/h5-9,23H,4,10H2,1-3H3
InChIKeyBFACAOVRMRJIGW-UHFFFAOYSA-N
XLogP4.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 121511381
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CID 12071119
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CID 15170584
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CID 49784826
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CID 66777424
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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol?
The IUPAC name of [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol (CID 123401643) is [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol?
The canonical SMILES for [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol is CC=C(Cl)C(=CCC)c1nn(-c2cc(F)ncc2C)cc1CO.
What is the InChIKey of [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol?
The InChIKey is BFACAOVRMRJIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-4-6-13(14(18)5-2)17-12(10-23)9-22(21-17)15-7-16(19)20-8-11(15)3/h5-9,23H,4,10H2,1-3H3.
What are the key properties of [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol?
[3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol has a molecular weight of 335.81 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 123401643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).