(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide

C21H24N6O3 — CID 128969414

IUPAC(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCOc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C2CCC2)n1
InChIInChI=1S/C21H24N6O3/c1-29-17-8-3-2-7-15(17)27-16(9-11-22-27)18-14(10-12-30-18)20(28)24-21-23-19(25-26-21)13-5-4-6-13/h2-3,7-9,11,13-14,18H,4-6,10,12H2,1H3,(H2,23,24,25,26,28)/t14-,18-/m0/s1
InChIKeyGQDFEPISYNQQMU-KSSFIOAISA-N
MW408.46 g/mol
LogP2.98
Rot. Bonds6

About (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide

(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide (PubChem CID 128969414) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
PubChem CID128969414
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCOc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C2CCC2)n1
InChIInChI=1S/C21H24N6O3/c1-29-17-8-3-2-7-15(17)27-16(9-11-22-27)18-14(10-12-30-18)20(28)24-21-23-19(25-26-21)13-5-4-6-13/h2-3,7-9,11,13-14,18H,4-6,10,12H2,1H3,(H2,23,24,25,26,28)/t14-,18-/m0/s1
InChIKeyGQDFEPISYNQQMU-KSSFIOAISA-N
XLogP2.98
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide (CID 128969414) is (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide is COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C2CCC2)n1.
What is the InChIKey of (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The InChIKey is GQDFEPISYNQQMU-KSSFIOAISA-N. The full InChI is InChI=1S/C21H24N6O3/c1-29-17-8-3-2-7-15(17)27-16(9-11-22-27)18-14(10-12-30-18)20(28)24-21-23-19(25-26-21)13-5-4-6-13/h2-3,7-9,11,13-14,18H,4-6,10,12H2,1H3,(H2,23,24,25,26,28)/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide is sourced from PubChem (CID 128969414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).