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

C18H17FN6O2 — CID 11508923

IUPAC1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIInChI=1S/C18H17FN6O2/c1-3-25-17(26)14-16(23(2)18(25)27)22-15(21-14)12-8-20-24(10-12)9-11-5-4-6-13(19)7-11/h4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyNHFVPOFRVAXYBX-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.49
Rot. Bonds4

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

1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione (PubChem CID 11508923) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione
PubChem CID11508923
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIInChI=1S/C18H17FN6O2/c1-3-25-17(26)14-16(23(2)18(25)27)22-15(21-14)12-8-20-24(10-12)9-11-5-4-6-13(19)7-11/h4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyNHFVPOFRVAXYBX-UHFFFAOYSA-N
XLogP1.49
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione (CID 11508923) is 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O.
What is the InChIKey of 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is NHFVPOFRVAXYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-3-25-17(26)14-16(23(2)18(25)27)22-15(21-14)12-8-20-24(10-12)9-11-5-4-6-13(19)7-11/h4-8,10H,3,9H2,1-2H3,(H,21,22).
What are the key properties of 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione?
1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 368.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 11508923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).