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

C21H20F3N5O2 — CID 155883808

IUPACN-(2-aminophenyl)-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)Nc2ccccc2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-10,16-18,26,28H,25H2,1H3,(H,27,30)
InChIKeyIYTOOZDXVZQWMZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.47
Rot. Bonds3

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

N-(2-aminophenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883808) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-(2-aminophenyl)-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-(2-aminophenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883808
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-(2-aminophenyl)-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)Nc2ccccc2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-10,16-18,26,28H,25H2,1H3,(H,27,30)
InChIKeyIYTOOZDXVZQWMZ-UHFFFAOYSA-N
XLogP2.47
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-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-(2-aminophenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883808) is N-(2-aminophenyl)-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-(2-aminophenyl)-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-(2-aminophenyl)-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)Nc2ccccc2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-(2-aminophenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IYTOOZDXVZQWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-10,16-18,26,28H,25H2,1H3,(H,27,30).
What are the key properties of N-(2-aminophenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-aminophenyl)-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 431.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-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 155883808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).