6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal

C14H18F3N3O2 — CID 142943888

IUPAC6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal
SMILESCn1nc(C(F)(F)F)c2c1C(=O)N(CCCCCC=O)CC2
InChIInChI=1S/C14H18F3N3O2/c1-19-11-10(12(18-19)14(15,16)17)6-8-20(13(11)22)7-4-2-3-5-9-21/h9H,2-8H2,1H3
InChIKeyPOTVRQHBNMTIHJ-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.20
Rot. Bonds6

About 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal

6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal (PubChem CID 142943888) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal.

Molecular Properties

Compound Name6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal
PubChem CID142943888
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal
SMILESCn1nc(C(F)(F)F)c2c1C(=O)N(CCCCCC=O)CC2
InChIInChI=1S/C14H18F3N3O2/c1-19-11-10(12(18-19)14(15,16)17)6-8-20(13(11)22)7-4-2-3-5-9-21/h9H,2-8H2,1H3
InChIKeyPOTVRQHBNMTIHJ-UHFFFAOYSA-N
XLogP2.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal?
The IUPAC name of 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal (CID 142943888) is 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal.
What is the SMILES notation for 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal?
The canonical SMILES for 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal is Cn1nc(C(F)(F)F)c2c1C(=O)N(CCCCCC=O)CC2.
What is the InChIKey of 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal?
The InChIKey is POTVRQHBNMTIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-19-11-10(12(18-19)14(15,16)17)6-8-20(13(11)22)7-4-2-3-5-9-21/h9H,2-8H2,1H3.
What are the key properties of 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal?
6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal has a molecular weight of 317.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal is sourced from PubChem (CID 142943888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).