7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine

C18H15F3N6O2 — CID 138983288

IUPAC7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine
SMILESCOc1ccc(Cn2ncc3nc(-n4cc(C(F)(F)F)cn4)nc(OC)c32)cc1
InChIInChI=1S/C18H15F3N6O2/c1-28-13-5-3-11(4-6-13)9-26-15-14(8-23-26)24-17(25-16(15)29-2)27-10-12(7-22-27)18(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyKNYRWJCIRSSHBN-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.10
Rot. Bonds5

About 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine

7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine (PubChem CID 138983288) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine
PubChem CID138983288
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine
SMILESCOc1ccc(Cn2ncc3nc(-n4cc(C(F)(F)F)cn4)nc(OC)c32)cc1
InChIInChI=1S/C18H15F3N6O2/c1-28-13-5-3-11(4-6-13)9-26-15-14(8-23-26)24-17(25-16(15)29-2)27-10-12(7-22-27)18(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyKNYRWJCIRSSHBN-UHFFFAOYSA-N
XLogP3.10
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine?
The IUPAC name of 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine (CID 138983288) is 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine is COc1ccc(Cn2ncc3nc(-n4cc(C(F)(F)F)cn4)nc(OC)c32)cc1.
What is the InChIKey of 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine?
The InChIKey is KNYRWJCIRSSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-28-13-5-3-11(4-6-13)9-26-15-14(8-23-26)24-17(25-16(15)29-2)27-10-12(7-22-27)18(19,20)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine?
7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine has a molecular weight of 404.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 138983288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).