4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide

C21H22F3N7O2 — CID 71288502

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C21H22F3N7O2/c1-29-17(15(12-26-29)20(33)30-10-5-11-30)19(32)25-9-8-16-27-18(14-6-3-2-4-7-14)28-31(16)13-21(22,23)24/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,25,32)
InChIKeyHREFSOOQUUYWAY-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.06
Rot. Bonds7

About 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 71288502) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide
PubChem CID71288502
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C21H22F3N7O2/c1-29-17(15(12-26-29)20(33)30-10-5-11-30)19(32)25-9-8-16-27-18(14-6-3-2-4-7-14)28-31(16)13-21(22,23)24/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,25,32)
InChIKeyHREFSOOQUUYWAY-UHFFFAOYSA-N
XLogP2.06
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(5-phenyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 71288606
4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288682
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-(3-fluoroazetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 57377850
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377960
4-(3-fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378066
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 57378391
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775398
4-(3-methoxy-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775470
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(6-fluoropyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775852

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide (CID 71288502) is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide?
The InChIKey is HREFSOOQUUYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-29-17(15(12-26-29)20(33)30-10-5-11-30)19(32)25-9-8-16-27-18(14-6-3-2-4-7-14)28-31(16)13-21(22,23)24/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,25,32).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).