N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H23FN6O2 — CID 166277923

IUPACN-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2[nH]cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C20H23FN6O2/c1-13-9-18(28)27-19(23-13)15(11-22-27)20(29)24-17-4-3-14(10-16(17)21)12-26-7-5-25(2)6-8-26/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,24,29)
InChIKeyNNNPGFOFUBIGBO-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.47
Rot. Bonds4

About N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166277923) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166277923
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC NameN-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2[nH]cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C20H23FN6O2/c1-13-9-18(28)27-19(23-13)15(11-22-27)20(29)24-17-4-3-14(10-16(17)21)12-26-7-5-25(2)6-8-26/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,24,29)
InChIKeyNNNPGFOFUBIGBO-UHFFFAOYSA-N
XLogP1.47
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluoro-2-methylphenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50926736
N-(2-bromo-4-fluorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50926730
N-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46507716
N-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50926774
5-methyl-7-oxo-N-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166277308
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 166223443
6-fluoro-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-4-carboxamide
CID 108802554
methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
CID 110485775
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
N-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4548099
2,5-difluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743754
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166277923) is N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(=O)n2[nH]cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3F)c2n1.
What is the InChIKey of N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NNNPGFOFUBIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-13-9-18(28)27-19(23-13)15(11-22-27)20(29)24-17-4-3-14(10-16(17)21)12-26-7-5-25(2)6-8-26/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,24,29).
What are the key properties of N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166277923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).