(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide

C20H24N6O2 — CID 128971998

IUPAC(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide
SMILESCCc1nc(NC(=O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C20H24N6O2/c1-4-16-21-20(24-23-16)22-19(27)15-10-11-28-18(15)17-12(2)25-26(13(17)3)14-8-6-5-7-9-14/h5-9,15,18H,4,10-11H2,1-3H3,(H2,21,22,23,24,27)/t15-,18-/m0/s1
InChIKeyQIJCOHOYLPYKMH-YJBOKZPZSA-N
MW380.45 g/mol
LogP2.89
Rot. Bonds5

About (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide

(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide (PubChem CID 128971998) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide
PubChem CID128971998
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide
SMILESCCc1nc(NC(=O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C20H24N6O2/c1-4-16-21-20(24-23-16)22-19(27)15-10-11-28-18(15)17-12(2)25-26(13(17)3)14-8-6-5-7-9-14/h5-9,15,18H,4,10-11H2,1-3H3,(H2,21,22,23,24,27)/t15-,18-/m0/s1
InChIKeyQIJCOHOYLPYKMH-YJBOKZPZSA-N
XLogP2.89
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide (CID 128971998) is (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide is CCc1nc(NC(=O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)n[nH]1.
What is the InChIKey of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide?
The InChIKey is QIJCOHOYLPYKMH-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-4-16-21-20(24-23-16)22-19(27)15-10-11-28-18(15)17-12(2)25-26(13(17)3)14-8-6-5-7-9-14/h5-9,15,18H,4,10-11H2,1-3H3,(H2,21,22,23,24,27)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide?
(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).