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

C21H20F3N5O4S — CID 155883901

IUPAC5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2S(C)(=O)=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O4S/c1-11-14(18(30)27-13-9-6-10-25-19(13)34(2,32)33)20(31)29-17(26-11)15(12-7-4-3-5-8-12)16(28-29)21(22,23)24/h3-10,15-17,26,28H,1-2H3,(H,27,30)
InChIKeyVBRFGUUAEQZAMB-UHFFFAOYSA-N
MW495.48 g/mol
LogP1.69
Rot. Bonds4

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

5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883901) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-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-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883901
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC Name5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2S(C)(=O)=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O4S/c1-11-14(18(30)27-13-9-6-10-25-19(13)34(2,32)33)20(31)29-17(26-11)15(12-7-4-3-5-8-12)16(28-29)21(22,23)24/h3-10,15-17,26,28H,1-2H3,(H,27,30)
InChIKeyVBRFGUUAEQZAMB-UHFFFAOYSA-N
XLogP1.69
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-methylsulfonyl-3-pyridinyl)-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-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883901) is 5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-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-(2-methylsulfonyl-3-pyridinyl)-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-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2S(C)(=O)=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VBRFGUUAEQZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-11-14(18(30)27-13-9-6-10-25-19(13)34(2,32)33)20(31)29-17(26-11)15(12-7-4-3-5-8-12)16(28-29)21(22,23)24/h3-10,15-17,26,28H,1-2H3,(H,27,30).
What are the key properties of 5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).