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

C22H19F5N4O3 — CID 155883886

IUPACN-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(F)c(F)cc1NC(=O)C1=C(C)NC2C(c3ccccc3)C(C(F)(F)F)NN2C1=O
InChIInChI=1S/C22H19F5N4O3/c1-10-16(20(32)29-14-8-12(23)13(24)9-15(14)34-2)21(33)31-19(28-10)17(11-6-4-3-5-7-11)18(30-31)22(25,26)27/h3-9,17-19,28,30H,1-2H3,(H,29,32)
InChIKeyAJDHAFVYYXBNJZ-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.18
Rot. Bonds4

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

N-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883886) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is N-(4,5-difluoro-2-methoxyphenyl)-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-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883886
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC NameN-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(F)c(F)cc1NC(=O)C1=C(C)NC2C(c3ccccc3)C(C(F)(F)F)NN2C1=O
InChIInChI=1S/C22H19F5N4O3/c1-10-16(20(32)29-14-8-12(23)13(24)9-15(14)34-2)21(33)31-19(28-10)17(11-6-4-3-5-7-11)18(30-31)22(25,26)27/h3-9,17-19,28,30H,1-2H3,(H,29,32)
InChIKeyAJDHAFVYYXBNJZ-UHFFFAOYSA-N
XLogP3.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-methyl-N-(2-methylsulfonylphenyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883889
5-methyl-N-(1,3-oxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883880
2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
CID 155884097
6-imidazo[1,2-a]pyridin-6-yl-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883964
5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884157
N-(2-methoxy-5-methylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656619
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883992
(4R)-N-(2-fluorophenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600955
N-(2-methoxy-5-methylphenyl)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxamide
CID 110689156

Frequently Asked Questions

What is the IUPAC name of N-(4,5-difluoro-2-methoxyphenyl)-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-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883886) is N-(4,5-difluoro-2-methoxyphenyl)-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-(4,5-difluoro-2-methoxyphenyl)-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-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(F)c(F)cc1NC(=O)C1=C(C)NC2C(c3ccccc3)C(C(F)(F)F)NN2C1=O.
What is the InChIKey of N-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AJDHAFVYYXBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-10-16(20(32)29-14-8-12(23)13(24)9-15(14)34-2)21(33)31-19(28-10)17(11-6-4-3-5-7-11)18(30-31)22(25,26)27/h3-9,17-19,28,30H,1-2H3,(H,29,32).
What are the key properties of N-(4,5-difluoro-2-methoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4,5-difluoro-2-methoxyphenyl)-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 482.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-difluoro-2-methoxyphenyl)-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 155883886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).