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

C19H23F3N6O2 — CID 155883887

IUPAC5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NC2CC(C)NN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H23F3N6O2/c1-9-8-12(26-25-9)24-17(29)13-10(2)23-16-14(11-6-4-3-5-7-11)15(19(20,21)22)27-28(16)18(13)30/h3-7,9,12,14-16,23,25-27H,8H2,1-2H3,(H,24,29)
InChIKeyGPGKTJQJQYLOLG-UHFFFAOYSA-N
MW424.43 g/mol
LogP0.58
Rot. Bonds3

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

5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883887) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883887
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NC2CC(C)NN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H23F3N6O2/c1-9-8-12(26-25-9)24-17(29)13-10(2)23-16-14(11-6-4-3-5-7-11)15(19(20,21)22)27-28(16)18(13)30/h3-7,9,12,14-16,23,25-27H,8H2,1-2H3,(H,24,29)
InChIKeyGPGKTJQJQYLOLG-UHFFFAOYSA-N
XLogP0.58
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.58
H-Bond Donors ≤ 55
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-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883887) is 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NC2CC(C)NN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GPGKTJQJQYLOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-9-8-12(26-25-9)24-17(29)13-10(2)23-16-14(11-6-4-3-5-7-11)15(19(20,21)22)27-28(16)18(13)30/h3-7,9,12,14-16,23,25-27H,8H2,1-2H3,(H,24,29).
What are the key properties of 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 0.58, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-methylpyrazolidin-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).