N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide

C16H16N6O2 — CID 71708501

IUPACN-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C2CCCO2)n1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H16N6O2/c23-15(12-9-11(19-20-12)10-5-2-1-3-6-10)18-16-17-14(21-22-16)13-7-4-8-24-13/h1-3,5-6,9,13H,4,7-8H2,(H,19,20)(H2,17,18,21,22,23)
InChIKeySNIUVDFMJYOZIM-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.30
Rot. Bonds4

About N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 71708501) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID71708501
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC NameN-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C2CCCO2)n1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H16N6O2/c23-15(12-9-11(19-20-12)10-5-2-1-3-6-10)18-16-17-14(21-22-16)13-7-4-8-24-13/h1-3,5-6,9,13H,4,7-8H2,(H,19,20)(H2,17,18,21,22,23)
InChIKeySNIUVDFMJYOZIM-UHFFFAOYSA-N
XLogP2.30
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 71708501) is N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C2CCCO2)n1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is SNIUVDFMJYOZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-15(12-9-11(19-20-12)10-5-2-1-3-6-10)18-16-17-14(21-22-16)13-7-4-8-24-13/h1-3,5-6,9,13H,4,7-8H2,(H,19,20)(H2,17,18,21,22,23).
What are the key properties of N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71708501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).