[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone

C21H21F4N5O — CID 166760078

IUPAC[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)C2C)c(F)c1
InChIInChI=1S/C21H21F4N5O/c1-11-5-6-13(15(22)9-11)20(31)30-8-7-14-18(12(30)2)27-29(4)19(14)16-10-17(21(23,24)25)28(3)26-16/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyUZWWGCMMTMKDPF-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.05
Rot. Bonds2

About [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone

[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 166760078) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID166760078
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)C2C)c(F)c1
InChIInChI=1S/C21H21F4N5O/c1-11-5-6-13(15(22)9-11)20(31)30-8-7-14-18(12(30)2)27-29(4)19(14)16-10-17(21(23,24)25)28(3)26-16/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyUZWWGCMMTMKDPF-UHFFFAOYSA-N
XLogP4.05
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone (CID 166760078) is [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)C2C)c(F)c1.
What is the InChIKey of [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is UZWWGCMMTMKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O/c1-11-5-6-13(15(22)9-11)20(31)30-8-7-14-18(12(30)2)27-29(4)19(14)16-10-17(21(23,24)25)28(3)26-16/h5-6,9-10,12H,7-8H2,1-4H3.
What are the key properties of [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone?
[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 435.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 166760078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).