1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione

C19H19FN6O2 — CID 11610638

IUPAC1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H19FN6O2/c1-3-25-17-15(18(27)26(4-2)19(25)28)22-16(23-17)13-9-21-24(11-13)10-12-6-5-7-14(20)8-12/h5-9,11H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyFBGQLIIOHSZUSW-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.98
Rot. Bonds5

About 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione

1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11610638) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11610638
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H19FN6O2/c1-3-25-17-15(18(27)26(4-2)19(25)28)22-16(23-17)13-9-21-24(11-13)10-12-6-5-7-14(20)8-12/h5-9,11H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyFBGQLIIOHSZUSW-UHFFFAOYSA-N
XLogP1.98
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione with MolForge

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Related Compounds

Cvt-6883
CID 11270783
1,3-Diethyl-8-phenylxanthine
CID 1328
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1H-Purine-2,6,dione, 3,7-dihydro-1-methyl-8-phenyl-3-propyl-
CID 3075952
1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-
CID 3075953
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 11610638) is 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is FBGQLIIOHSZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-3-25-17-15(18(27)26(4-2)19(25)28)22-16(23-17)13-9-21-24(11-13)10-12-6-5-7-14(20)8-12/h5-9,11H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 382.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11610638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).