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

C18H21F3N6O2 — CID 155883882

IUPAC5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NC2CCNN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H21F3N6O2/c1-9-12(16(28)24-11-7-8-22-25-11)17(29)27-15(23-9)13(10-5-3-2-4-6-10)14(26-27)18(19,20)21/h2-6,11,13-15,22-23,25-26H,7-8H2,1H3,(H,24,28)
InChIKeyXSBBZRAPBPGIOL-UHFFFAOYSA-N
MW410.40 g/mol
LogP0.19
Rot. Bonds3

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

5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883882) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-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-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883882
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NC2CCNN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H21F3N6O2/c1-9-12(16(28)24-11-7-8-22-25-11)17(29)27-15(23-9)13(10-5-3-2-4-6-10)14(26-27)18(19,20)21/h2-6,11,13-15,22-23,25-26H,7-8H2,1H3,(H,24,28)
InChIKeyXSBBZRAPBPGIOL-UHFFFAOYSA-N
XLogP0.19
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.19
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-7-oxo-3-phenyl-N-pyrazolidin-3-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-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883882) is 5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-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-pyrazolidin-3-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-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NC2CCNN2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XSBBZRAPBPGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-9-12(16(28)24-11-7-8-22-25-11)17(29)27-15(23-9)13(10-5-3-2-4-6-10)14(26-27)18(19,20)21/h2-6,11,13-15,22-23,25-26H,7-8H2,1H3,(H,24,28).
What are the key properties of 5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 0.19, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxo-3-phenyl-N-pyrazolidin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).