1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C20H21F3N6O — CID 121373014

IUPAC1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3)nn2C)C1
InChIInChI=1S/C20H21F3N6O/c1-12(30)29-9-8-17-16(11-29)19(26-28(17)3)24-14-6-4-13(5-7-14)15-10-27(2)25-18(15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3,(H,24,26)
InChIKeyKNNDLORUHYZMHJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.49
Rot. Bonds3

About 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373014) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373014
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3)nn2C)C1
InChIInChI=1S/C20H21F3N6O/c1-12(30)29-9-8-17-16(11-29)19(26-28(17)3)24-14-6-4-13(5-7-14)15-10-27(2)25-18(15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3,(H,24,26)
InChIKeyKNNDLORUHYZMHJ-UHFFFAOYSA-N
XLogP3.49
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373014) is 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is KNNDLORUHYZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-12(30)29-9-8-17-16(11-29)19(26-28(17)3)24-14-6-4-13(5-7-14)15-10-27(2)25-18(15)20(21,22)23/h4-7,10H,8-9,11H2,1-3H3,(H,24,26).
What are the key properties of 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).