1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one

C21H21F4N5O — CID 73335229

IUPAC1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C21H21F4N5O/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15/h6-9,11-12,16H,3-5,10H2,1-2H3
InChIKeyLVAHTEWQHGPJJB-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.47
Rot. Bonds4

About 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one (PubChem CID 73335229) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one
PubChem CID73335229
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C21H21F4N5O/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15/h6-9,11-12,16H,3-5,10H2,1-2H3
InChIKeyLVAHTEWQHGPJJB-UHFFFAOYSA-N
XLogP4.47
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one (CID 73335229) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one is CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1cc(C(F)(F)F)nc1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one?
The InChIKey is LVAHTEWQHGPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O/c1-3-16(29-12-19(21(23,24)25)27-13(29)2)20(31)28-10-4-5-17-18(28)11-26-30(17)15-8-6-14(22)7-9-15/h6-9,11-12,16H,3-5,10H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one?
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one has a molecular weight of 435.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-one is sourced from PubChem (CID 73335229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).