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

C20H23F3N4O2 — CID 155883810

IUPACN-cyclopentyl-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)NC2CCCC2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C20H23F3N4O2/c1-11-14(18(28)25-13-9-5-6-10-13)19(29)27-17(24-11)15(12-7-3-2-4-8-12)16(26-27)20(21,22)23/h2-4,7-8,13,15-17,24,26H,5-6,9-10H2,1H3,(H,25,28)
InChIKeyUQLLHRQLDVQSFU-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.31
Rot. Bonds3

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

N-cyclopentyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883810) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-cyclopentyl-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-cyclopentyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883810
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-cyclopentyl-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)NC2CCCC2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C20H23F3N4O2/c1-11-14(18(28)25-13-9-5-6-10-13)19(29)27-17(24-11)15(12-7-3-2-4-8-12)16(26-27)20(21,22)23/h2-4,7-8,13,15-17,24,26H,5-6,9-10H2,1H3,(H,25,28)
InChIKeyUQLLHRQLDVQSFU-UHFFFAOYSA-N
XLogP2.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-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-cyclopentyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883810) is N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)NC2CCCC2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-cyclopentyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UQLLHRQLDVQSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-11-14(18(28)25-13-9-5-6-10-13)19(29)27-17(24-11)15(12-7-3-2-4-8-12)16(26-27)20(21,22)23/h2-4,7-8,13,15-17,24,26H,5-6,9-10H2,1H3,(H,25,28).
What are the key properties of N-cyclopentyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cyclopentyl-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 408.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-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 155883810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).