1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one

C22H19F3N4O — CID 156714625

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one
SMILESC=C(CCCn1ncc2c(F)cccc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C22H19F3N4O/c1-14(4-3-9-28-21-6-2-5-19(25)18(21)13-27-28)22(30)29-20(7-8-26-29)15-10-16(23)12-17(24)11-15/h2,5-6,8,10-13,20H,1,3-4,7,9H2
InChIKeyYZYLQQZQSWPIKK-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.75
Rot. Bonds6

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one (PubChem CID 156714625) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one
PubChem CID156714625
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one
SMILESC=C(CCCn1ncc2c(F)cccc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C22H19F3N4O/c1-14(4-3-9-28-21-6-2-5-19(25)18(21)13-27-28)22(30)29-20(7-8-26-29)15-10-16(23)12-17(24)11-15/h2,5-6,8,10-13,20H,1,3-4,7,9H2
InChIKeyYZYLQQZQSWPIKK-UHFFFAOYSA-N
XLogP4.75
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one (CID 156714625) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one is C=C(CCCn1ncc2c(F)cccc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one?
The InChIKey is YZYLQQZQSWPIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-14(4-3-9-28-21-6-2-5-19(25)18(21)13-27-28)22(30)29-20(7-8-26-29)15-10-16(23)12-17(24)11-15/h2,5-6,8,10-13,20H,1,3-4,7,9H2.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one has a molecular weight of 412.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one is sourced from PubChem (CID 156714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).