1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one

C23H22F2N4O2 — CID 156714794

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one
SMILESC=C(CCCn1ncc2ccc(OC)cc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C23H22F2N4O2/c1-15(4-3-9-28-22-13-20(31-2)6-5-16(22)14-27-28)23(30)29-21(7-8-26-29)17-10-18(24)12-19(25)11-17/h5-6,8,10-14,21H,1,3-4,7,9H2,2H3
InChIKeyPZHJXHKGSNXXCZ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.62
Rot. Bonds7

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one (PubChem CID 156714794) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one
PubChem CID156714794
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one
SMILESC=C(CCCn1ncc2ccc(OC)cc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C23H22F2N4O2/c1-15(4-3-9-28-22-13-20(31-2)6-5-16(22)14-27-28)23(30)29-21(7-8-26-29)17-10-18(24)12-19(25)11-17/h5-6,8,10-14,21H,1,3-4,7,9H2,2H3
InChIKeyPZHJXHKGSNXXCZ-UHFFFAOYSA-N
XLogP4.62
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one (CID 156714794) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one is C=C(CCCn1ncc2ccc(OC)cc21)C(=O)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one?
The InChIKey is PZHJXHKGSNXXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-15(4-3-9-28-22-13-20(31-2)6-5-16(22)14-27-28)23(30)29-21(7-8-26-29)17-10-18(24)12-19(25)11-17/h5-6,8,10-14,21H,1,3-4,7,9H2,2H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one has a molecular weight of 424.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one is sourced from PubChem (CID 156714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).