(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C22H18F3N5O — CID 146515494

IUPAC(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cccc3cnn(C)c13)C2
InChIInChI=1S/C22H18F3N5O/c1-28-20-12(10-26-28)4-3-5-15(20)22(31)30-7-6-14-18(11-30)27-29(2)21(14)13-8-16(23)19(25)17(24)9-13/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHWWJSMFNYQNDAS-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.59
Rot. Bonds2

About (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515494) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID146515494
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cccc3cnn(C)c13)C2
InChIInChI=1S/C22H18F3N5O/c1-28-20-12(10-26-28)4-3-5-15(20)22(31)30-7-6-14-18(11-30)27-29(2)21(14)13-8-16(23)19(25)17(24)9-13/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHWWJSMFNYQNDAS-UHFFFAOYSA-N
XLogP3.59
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515494) is (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cccc3cnn(C)c13)C2.
What is the InChIKey of (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is HWWJSMFNYQNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-28-20-12(10-26-28)4-3-5-15(20)22(31)30-7-6-14-18(11-30)27-29(2)21(14)13-8-16(23)19(25)17(24)9-13/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
(1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 425.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindazol-7-yl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).