N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide

C27H22FN5O4 — CID 142699451

IUPACN-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cccc(Cc2nc3c(-c4ccc(F)cc4)n[nH]c3c(=O)n2NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H22FN5O4/c1-36-20-7-3-5-16(13-20)14-22-29-24-23(17-9-11-19(28)12-10-17)30-31-25(24)27(35)33(22)32-26(34)18-6-4-8-21(15-18)37-2/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,34)
InChIKeyNKIQWHYAEHXOSC-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.92
Rot. Bonds7

About N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide

N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide (PubChem CID 142699451) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide
PubChem CID142699451
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC NameN-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide
SMILESCOc1cccc(Cc2nc3c(-c4ccc(F)cc4)n[nH]c3c(=O)n2NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H22FN5O4/c1-36-20-7-3-5-16(13-20)14-22-29-24-23(17-9-11-19(28)12-10-17)30-31-25(24)27(35)33(22)32-26(34)18-6-4-8-21(15-18)37-2/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,34)
InChIKeyNKIQWHYAEHXOSC-UHFFFAOYSA-N
XLogP3.92
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 142699429
N-[3-(3-chlorophenyl)-5-(3-methoxyphenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
CID 142699472
3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
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CID 142699278
3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-1H-indazole-6-carboxamide
CID 22260682
N-[[3-(3-fluorophenyl)-1H-indazol-5-yl]methyl]-3-methoxybenzamide
CID 22260912
N-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]acetamide
CID 71698710
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CID 8880066
3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 804987
N-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-3-methoxybenzamide
CID 110415136
1-[(4-fluorophenyl)methyl]-N'-(3-methoxybenzoyl)-2-oxopyridine-3-carbohydrazide
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N-(2-benzyl-4-oxoquinazolin-3-yl)-3,4-dimethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The IUPAC name of N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide (CID 142699451) is N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide is COc1cccc(Cc2nc3c(-c4ccc(F)cc4)n[nH]c3c(=O)n2NC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
The InChIKey is NKIQWHYAEHXOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4/c1-36-20-7-3-5-16(13-20)14-22-29-24-23(17-9-11-19(28)12-10-17)30-31-25(24)27(35)33(22)32-26(34)18-6-4-8-21(15-18)37-2/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,34).
What are the key properties of N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide?
N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide has a molecular weight of 499.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide is sourced from PubChem (CID 142699451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).