1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one

C14H21FN4O — CID 166783931

IUPAC1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
SMILESCC(C)(C)N1CCc2c(cnn2CC(=CF)CN)C1=O
InChIInChI=1S/C14H21FN4O/c1-14(2,3)18-5-4-12-11(13(18)20)8-17-19(12)9-10(6-15)7-16/h6,8H,4-5,7,9,16H2,1-3H3
InChIKeyAAXSEHNZMXGXBU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.49
Rot. Bonds3

About 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one

1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one (PubChem CID 166783931) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
PubChem CID166783931
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
SMILESCC(C)(C)N1CCc2c(cnn2CC(=CF)CN)C1=O
InChIInChI=1S/C14H21FN4O/c1-14(2,3)18-5-4-12-11(13(18)20)8-17-19(12)9-10(6-15)7-16/h6,8H,4-5,7,9,16H2,1-3H3
InChIKeyAAXSEHNZMXGXBU-UHFFFAOYSA-N
XLogP1.49
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The IUPAC name of 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one (CID 166783931) is 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one is CC(C)(C)N1CCc2c(cnn2CC(=CF)CN)C1=O.
What is the InChIKey of 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The InChIKey is AAXSEHNZMXGXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-14(2,3)18-5-4-12-11(13(18)20)8-17-19(12)9-10(6-15)7-16/h6,8H,4-5,7,9,16H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one has a molecular weight of 280.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 166783931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).