(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide

C18H20N6O2 — CID 99716475

IUPAC(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@H]1CC(C(=O)Nc2nnc3n2CCCC3)=NN1c1ccccc1
InChIInChI=1S/C18H20N6O2/c1-12(25)15-11-14(22-24(15)13-7-3-2-4-8-13)17(26)19-18-21-20-16-9-5-6-10-23(16)18/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,19,21,26)/t15-/m1/s1
InChIKeyMKQCYDZNKCBYTI-OAHLLOKOSA-N
MW352.40 g/mol
LogP1.78
Rot. Bonds4

About (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide

(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 99716475) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID99716475
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@H]1CC(C(=O)Nc2nnc3n2CCCC3)=NN1c1ccccc1
InChIInChI=1S/C18H20N6O2/c1-12(25)15-11-14(22-24(15)13-7-3-2-4-8-13)17(26)19-18-21-20-16-9-5-6-10-23(16)18/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,19,21,26)/t15-/m1/s1
InChIKeyMKQCYDZNKCBYTI-OAHLLOKOSA-N
XLogP1.78
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide (CID 99716475) is (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@H]1CC(C(=O)Nc2nnc3n2CCCC3)=NN1c1ccccc1.
What is the InChIKey of (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is MKQCYDZNKCBYTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12(25)15-11-14(22-24(15)13-7-3-2-4-8-13)17(26)19-18-21-20-16-9-5-6-10-23(16)18/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,19,21,26)/t15-/m1/s1.
What are the key properties of (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide?
(3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-2-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 99716475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).