6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C22H18FN5O — CID 136997173

IUPAC6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2)C(=O)N4)ccn1
InChIInChI=1S/C22H18FN5O/c1-13-8-15(6-7-24-13)21-18-9-16-12-28(11-14-2-4-17(23)5-3-14)22(29)25-19(16)10-20(18)26-27-21/h2-10H,11-12H2,1H3,(H,25,29)(H,26,27)
InChIKeyXDHXROLDQYKFAC-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.62
Rot. Bonds3

About 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136997173) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136997173
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2)C(=O)N4)ccn1
InChIInChI=1S/C22H18FN5O/c1-13-8-15(6-7-24-13)21-18-9-16-12-28(11-14-2-4-17(23)5-3-14)22(29)25-19(16)10-20(18)26-27-21/h2-10H,11-12H2,1H3,(H,25,29)(H,26,27)
InChIKeyXDHXROLDQYKFAC-UHFFFAOYSA-N
XLogP4.62
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136997173) is 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is XDHXROLDQYKFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-13-8-15(6-7-24-13)21-18-9-16-12-28(11-14-2-4-17(23)5-3-14)22(29)25-19(16)10-20(18)26-27-21/h2-10H,11-12H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 387.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136997173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).