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

C21H18F2N4O3 — CID 135655480

IUPACN-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2nn3c(c2C)NC(=O)CC3C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H18F2N4O3/c1-11-19(12-3-6-14(30-2)7-4-12)26-27-17(10-18(28)25-20(11)27)21(29)24-13-5-8-15(22)16(23)9-13/h3-9,17H,10H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNHTRCCNFXLKCAA-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.67
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135655480) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135655480
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2nn3c(c2C)NC(=O)CC3C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H18F2N4O3/c1-11-19(12-3-6-14(30-2)7-4-12)26-27-17(10-18(28)25-20(11)27)21(29)24-13-5-8-15(22)16(23)9-13/h3-9,17H,10H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNHTRCCNFXLKCAA-UHFFFAOYSA-N
XLogP3.67
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-N-(3-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940937
(7R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940607
(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940606
methyl 4-[[2-(4-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
CID 135654660
N-(3-chlorophenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654655
(7R)-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940719
(7S)-N-(2-chloro-5-methoxyphenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135953762
ethyl 4-[[(7R)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
CID 135953420
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
N,2-bis(3-chlorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654681
N-(3-acetamidophenyl)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655659
(7R)-N-(4-chlorophenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135901959

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135655480) is N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(-c2nn3c(c2C)NC(=O)CC3C(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is NHTRCCNFXLKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-11-19(12-3-6-14(30-2)7-4-12)26-27-17(10-18(28)25-20(11)27)21(29)24-13-5-8-15(22)16(23)9-13/h3-9,17H,10H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135655480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).