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

C22H17F2N5O — CID 137101301

IUPAC6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2cc(F)cc(F)c2)C(=O)N4)ccn1
InChIInChI=1S/C22H17F2N5O/c1-12-4-14(2-3-25-12)21-18-7-15-11-29(10-13-5-16(23)8-17(24)6-13)22(30)26-19(15)9-20(18)27-28-21/h2-9H,10-11H2,1H3,(H,26,30)(H,27,28)
InChIKeyPOQYGCBMHJGTIM-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.76
Rot. Bonds3

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

6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101301) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101301
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2cc(F)cc(F)c2)C(=O)N4)ccn1
InChIInChI=1S/C22H17F2N5O/c1-12-4-14(2-3-25-12)21-18-7-15-11-29(10-13-5-16(23)8-17(24)6-13)22(30)26-19(15)9-20(18)27-28-21/h2-9H,10-11H2,1H3,(H,26,30)(H,27,28)
InChIKeyPOQYGCBMHJGTIM-UHFFFAOYSA-N
XLogP4.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101301) is 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2cc(F)cc(F)c2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is POQYGCBMHJGTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-12-4-14(2-3-25-12)21-18-7-15-11-29(10-13-5-16(23)8-17(24)6-13)22(30)26-19(15)9-20(18)27-28-21/h2-9H,10-11H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 405.41 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).