5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C17H16F3N7O2 — CID 155883845

IUPAC5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ncn[nH]2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C17H16F3N7O2/c1-8-10(14(28)24-16-21-7-22-25-16)15(29)27-13(23-8)11(9-5-3-2-4-6-9)12(26-27)17(18,19)20/h2-7,11-13,23,26H,1H3,(H2,21,22,24,25,28)
InChIKeyFIGPSXFHWQJCFM-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.01
Rot. Bonds3

About 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883845) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883845
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ncn[nH]2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C17H16F3N7O2/c1-8-10(14(28)24-16-21-7-22-25-16)15(29)27-13(23-8)11(9-5-3-2-4-6-9)12(26-27)17(18,19)20/h2-7,11-13,23,26H,1H3,(H2,21,22,24,25,28)
InChIKeyFIGPSXFHWQJCFM-UHFFFAOYSA-N
XLogP1.01
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883845) is 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ncn[nH]2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FIGPSXFHWQJCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c1-8-10(14(28)24-16-21-7-22-25-16)15(29)27-13(23-8)11(9-5-3-2-4-6-9)12(26-27)17(18,19)20/h2-7,11-13,23,26H,1H3,(H2,21,22,24,25,28).
What are the key properties of 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).