3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide

C13H14FN5O3 — CID 175831006

IUPAC3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCNC(=O)c1[nH]n2c(=O)ccnc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C13H14FN5O3/c1-15-12(21)10-9(13(22)18-5-7(4-14)6-18)11-16-3-2-8(20)19(11)17-10/h2-3,7,17H,4-6H2,1H3,(H,15,21)
InChIKeyDSHQAYWCJFYBIQ-UHFFFAOYSA-N
MW307.29 g/mol
LogP-0.58
Rot. Bonds3

About 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 175831006) has the molecular formula C13H14FN5O3 and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID175831006
Molecular FormulaC13H14FN5O3
Molecular Weight307.29 g/mol
Exact Mass307.11
IUPAC Name3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCNC(=O)c1[nH]n2c(=O)ccnc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C13H14FN5O3/c1-15-12(21)10-9(13(22)18-5-7(4-14)6-18)11-16-3-2-8(20)19(11)17-10/h2-3,7,17H,4-6H2,1H3,(H,15,21)
InChIKeyDSHQAYWCJFYBIQ-UHFFFAOYSA-N
XLogP-0.58
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 175831006) is 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide is CNC(=O)c1[nH]n2c(=O)ccnc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DSHQAYWCJFYBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O3/c1-15-12(21)10-9(13(22)18-5-7(4-14)6-18)11-16-3-2-8(20)19(11)17-10/h2-3,7,17H,4-6H2,1H3,(H,15,21).
What are the key properties of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 307.29 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 175831006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).