4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide

C31H31FN10O6 — CID 89463808

IUPAC4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CC(F)C2)c1C(=O)O.Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1
InChIInChI=1S/C22H21N7O3.C9H10FN3O3/c1-27-19(17(13-23-27)22(31)28-9-11-32-12-10-28)21(30)24-16-7-8-18-25-20(26-29(18)14-16)15-5-3-2-4-6-15;1-12-7(9(15)16)6(2-11-12)8(14)13-3-5(10)4-13/h2-8,13-14H,9-12H2,1H3,(H,24,30);2,5H,3-4H2,1H3,(H,15,16)
InChIKeyWESMGXSTLGHHBV-UHFFFAOYSA-N
MW658.65 g/mol
LogP1.77
Rot. Bonds6

About 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide

4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide (PubChem CID 89463808) has the molecular formula C31H31FN10O6 and a molecular weight of 658.65 g/mol. Its IUPAC name is 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
PubChem CID89463808
Molecular FormulaC31H31FN10O6
Molecular Weight658.65 g/mol
Exact Mass658.24
IUPAC Name4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CC(F)C2)c1C(=O)O.Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1
InChIInChI=1S/C22H21N7O3.C9H10FN3O3/c1-27-19(17(13-23-27)22(31)28-9-11-32-12-10-28)21(30)24-16-7-8-18-25-20(26-29(18)14-16)15-5-3-2-4-6-15;1-12-7(9(15)16)6(2-11-12)8(14)13-3-5(10)4-13/h2-8,13-14H,9-12H2,1H3,(H,24,30);2,5H,3-4H2,1H3,(H,15,16)
InChIKeyWESMGXSTLGHHBV-UHFFFAOYSA-N
XLogP1.77
TPSA182.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide (CID 89463808) is 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide is Cn1ncc(C(=O)N2CC(F)C2)c1C(=O)O.Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1.
What is the InChIKey of 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide?
The InChIKey is WESMGXSTLGHHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3.C9H10FN3O3/c1-27-19(17(13-23-27)22(31)28-9-11-32-12-10-28)21(30)24-16-7-8-18-25-20(26-29(18)14-16)15-5-3-2-4-6-15;1-12-7(9(15)16)6(2-11-12)8(14)13-3-5(10)4-13/h2-8,13-14H,9-12H2,1H3,(H,24,30);2,5H,3-4H2,1H3,(H,15,16).
What are the key properties of 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide?
4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide has a molecular weight of 658.65 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroazetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 89463808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).