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

C20H18F3N5O2 — CID 155883820

IUPAC5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C20H18F3N5O2/c1-11-14(18(29)26-13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(27-28)20(21,22)23/h2-10,15-17,25,27H,1H3,(H,24,26,29)
InChIKeyKIRKBSRDVDDNJR-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.28
Rot. Bonds3

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

5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883820) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-pyridin-2-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-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883820
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C20H18F3N5O2/c1-11-14(18(29)26-13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(27-28)20(21,22)23/h2-10,15-17,25,27H,1H3,(H,24,26,29)
InChIKeyKIRKBSRDVDDNJR-UHFFFAOYSA-N
XLogP2.28
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-2-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-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883820) is 5-methyl-7-oxo-3-phenyl-N-pyridin-2-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-pyridin-2-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-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KIRKBSRDVDDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-11-14(18(29)26-13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(27-28)20(21,22)23/h2-10,15-17,25,27H,1H3,(H,24,26,29).
What are the key properties of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).