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

C19H17F3N6O2 — CID 155883821

IUPAC5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccnnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H17F3N6O2/c1-10-13(17(29)26-12-7-8-23-24-9-12)18(30)28-16(25-10)14(11-5-3-2-4-6-11)15(27-28)19(20,21)22/h2-9,14-16,25,27H,1H3,(H,23,26,29)
InChIKeyXPAGDHMHXSODMA-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.68
Rot. Bonds3

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

5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883821) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-pyridazin-4-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-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883821
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccnnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H17F3N6O2/c1-10-13(17(29)26-12-7-8-23-24-9-12)18(30)28-16(25-10)14(11-5-3-2-4-6-11)15(27-28)19(20,21)22/h2-9,14-16,25,27H,1H3,(H,23,26,29)
InChIKeyXPAGDHMHXSODMA-UHFFFAOYSA-N
XLogP1.68
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
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-pyridazin-4-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-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883821) is 5-methyl-7-oxo-3-phenyl-N-pyridazin-4-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-pyridazin-4-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-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccnnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XPAGDHMHXSODMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-10-13(17(29)26-12-7-8-23-24-9-12)18(30)28-16(25-10)14(11-5-3-2-4-6-11)15(27-28)19(20,21)22/h2-9,14-16,25,27H,1H3,(H,23,26,29).
What are the key properties of 5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxo-3-phenyl-N-pyridazin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).