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

C22H21F3N4O2 — CID 155883826

IUPACN-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H21F3N4O2/c1-13-16(20(30)26-12-14-8-4-2-5-9-14)21(31)29-19(27-13)17(15-10-6-3-7-11-15)18(28-29)22(23,24)25/h2-11,17-19,27-28H,12H2,1H3,(H,26,30)
InChIKeyYKIOJRWVKANVFQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.57
Rot. Bonds4

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

N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883826) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883826
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H21F3N4O2/c1-13-16(20(30)26-12-14-8-4-2-5-9-14)21(31)29-19(27-13)17(15-10-6-3-7-11-15)18(28-29)22(23,24)25/h2-11,17-19,27-28H,12H2,1H3,(H,26,30)
InChIKeyYKIOJRWVKANVFQ-UHFFFAOYSA-N
XLogP2.57
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(4-chlorophenyl)-5-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156023001
5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 73366447
5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 77281812
US10098883, Example 42
CID 137528585
US10118930, Example 4
CID 137529673
US10118930, Example 7
CID 137529676
US10118930, Example 27
CID 137529683
US10118930, Example 52
CID 137529700
US10118930, Example 56
CID 137529704
US10118930, Example 57
CID 137529705
US10118930, Example 58
CID 137529706
US10118930, Example 63
CID 137529710

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883826) is N-benzyl-5-methyl-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 N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YKIOJRWVKANVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-16(20(30)26-12-14-8-4-2-5-9-14)21(31)29-19(27-13)17(15-10-6-3-7-11-15)18(28-29)22(23,24)25/h2-11,17-19,27-28H,12H2,1H3,(H,26,30).
What are the key properties of N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).