(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C22H21FN4O3 — CID 135940606

IUPAC(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C22H21FN4O3/c1-3-30-17-10-8-16(9-11-17)24-22(29)18-12-19(28)25-21-13(2)20(26-27(18)21)14-4-6-15(23)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1
InChIKeySFDQSMOXWCPKJI-SFHVURJKSA-N
MW408.43 g/mol
LogP3.92
Rot. Bonds5

About (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135940606) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135940606
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1
InChIInChI=1S/C22H21FN4O3/c1-3-30-17-10-8-16(9-11-17)24-22(29)18-12-19(28)25-21-13(2)20(26-27(18)21)14-4-6-15(23)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1
InChIKeySFDQSMOXWCPKJI-SFHVURJKSA-N
XLogP3.92
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940607
N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655480
(7R)-N-(3-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940937
N-(3-chlorophenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654655
methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
CID 135654660
2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654824
(7R)-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940719
N,2-bis(3-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654681
3-methyl-5-oxo-2-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654484
(7R)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953740
(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938182
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135940606) is (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3c(C)c(-c4ccc(F)cc4)nn32)cc1.
What is the InChIKey of (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is SFDQSMOXWCPKJI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-3-30-17-10-8-16(9-11-17)24-22(29)18-12-19(28)25-21-13(2)20(26-27(18)21)14-4-6-15(23)7-5-14/h4-11,18H,3,12H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1.
What are the key properties of (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135940606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).