4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

C21H24F3N7O3 — CID 171924937

IUPAC4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)O.NCCc1nc(-c2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C12H13F3N4.C9H11N3O3/c13-12(14,15)8-19-10(6-7-16)17-11(18-19)9-4-2-1-3-5-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h1-5H,6-8,16H2;5H,2-4H2,1H3,(H,14,15)
InChIKeyHOSOQQSILIWORO-UHFFFAOYSA-N
MW479.46 g/mol
LogP1.97
Rot. Bonds6

About 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 171924937) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID171924937
Molecular FormulaC21H24F3N7O3
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Name4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)O.NCCc1nc(-c2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C12H13F3N4.C9H11N3O3/c13-12(14,15)8-19-10(6-7-16)17-11(18-19)9-4-2-1-3-5-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h1-5H,6-8,16H2;5H,2-4H2,1H3,(H,14,15)
InChIKeyHOSOQQSILIWORO-UHFFFAOYSA-N
XLogP1.97
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)ethanamine
CID 71295551
4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 172690687
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)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71506857
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196
4-(azetidine-1-carbonyl)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288556
[4-(azetidine-1-carbonyl)-1-methylpyrazol-5-yl] N-[2-(5-phenyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 118305448
4-(azetidine-1-carbonyl)-N-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 165415380
4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 57377957
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]pyrazole-5-carboxamide;4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid
CID 159743631
5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095767
1-[4-(azetidine-1-carbonyl)-1-methylpyrazol-5-yl]-2-[2-(3-phenylphenyl)imidazo[1,2-a]pyrimidin-7-yl]ethanone
CID 58446911

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (CID 171924937) is 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is Cn1ncc(C(=O)N2CCC2)c1C(=O)O.NCCc1nc(-c2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is HOSOQQSILIWORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4.C9H11N3O3/c13-12(14,15)8-19-10(6-7-16)17-11(18-19)9-4-2-1-3-5-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h1-5H,6-8,16H2;5H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 479.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 171924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).