N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide

C23H22FN5O3 — CID 135406502

IUPACN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide
SMILESCCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C23H22FN5O3/c1-4-11-32-18-10-9-16(25-22(30)14-5-7-15(24)8-6-14)12-17(18)20-26-21-19(23(31)27-20)13(2)28-29(21)3/h5-10,12H,4,11H2,1-3H3,(H,25,30)(H,26,27,31)
InChIKeyQPQPXIKPYOKODI-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.81
Rot. Bonds6

About N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide

N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide (PubChem CID 135406502) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide
PubChem CID135406502
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC NameN-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide
SMILESCCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C23H22FN5O3/c1-4-11-32-18-10-9-16(25-22(30)14-5-7-15(24)8-6-14)12-17(18)20-26-21-19(23(31)27-20)13(2)28-29(21)3/h5-10,12H,4,11H2,1-3H3,(H,25,30)(H,26,27,31)
InChIKeyQPQPXIKPYOKODI-UHFFFAOYSA-N
XLogP3.81
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 135423938
3-Methyl-6-(2-propoxy-phenyl)-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135503803
1-Ethyl-3-methyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135513951
[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-thiourea
CID 135513970
N-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135536802
1,3-Dimethyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135536783
6-(2-Ethoxy-phenyl)-3-methyl-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 136132276
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide (CID 135406502) is N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide is CCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide?
The InChIKey is QPQPXIKPYOKODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-4-11-32-18-10-9-16(25-22(30)14-5-7-15(24)8-6-14)12-17(18)20-26-21-19(23(31)27-20)13(2)28-29(21)3/h5-10,12H,4,11H2,1-3H3,(H,25,30)(H,26,27,31).
What are the key properties of N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide?
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide has a molecular weight of 435.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-4-fluorobenzamide is sourced from PubChem (CID 135406502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).