1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide

C21H21FN6O2 — CID 55864296

IUPAC1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C21H21FN6O2/c1-14-19(15(2)28(24-14)17-9-7-16(22)8-10-17)20(29)23-11-5-13-27-21(30)26-12-4-3-6-18(26)25-27/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,23,29)
InChIKeyHYYVHQFEVGNJIA-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.26
Rot. Bonds6

About 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide (PubChem CID 55864296) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
PubChem CID55864296
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C21H21FN6O2/c1-14-19(15(2)28(24-14)17-9-7-16(22)8-10-17)20(29)23-11-5-13-27-21(30)26-12-4-3-6-18(26)25-27/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,23,29)
InChIKeyHYYVHQFEVGNJIA-UHFFFAOYSA-N
XLogP2.26
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide
CID 55865695
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
CID 55862870
3-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55862871
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
methyl 6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]hexanoate
CID 46657081
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477748
1-(3-fluorophenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-3-carboxamide
CID 47893685
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119507312
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55717023
1-[(2R)-butan-2-yl]-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94796607

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide (CID 55864296) is 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCn1nc2ccccn2c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is HYYVHQFEVGNJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-14-19(15(2)28(24-14)17-9-7-16(22)8-10-17)20(29)23-11-5-13-27-21(30)26-12-4-3-6-18(26)25-27/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,23,29).
What are the key properties of 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55864296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).