5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine

C18H14ClF3N6O — CID 172584138

IUPAC5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine
SMILESCn1cc2nc(Cl)nc(OCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C18H14ClF3N6O/c1-27-8-13(18(20,21)22)24-15(27)11-5-3-10(4-6-11)9-29-16-14-12(7-28(2)26-14)23-17(19)25-16/h3-8H,9H2,1-2H3
InChIKeyLJDSAQNZIYFAJX-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.01
Rot. Bonds4

About 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine

5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine (PubChem CID 172584138) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine
PubChem CID172584138
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC Name5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine
SMILESCn1cc2nc(Cl)nc(OCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C18H14ClF3N6O/c1-27-8-13(18(20,21)22)24-15(27)11-5-3-10(4-6-11)9-29-16-14-12(7-28(2)26-14)23-17(19)25-16/h3-8H,9H2,1-2H3
InChIKeyLJDSAQNZIYFAJX-UHFFFAOYSA-N
XLogP4.01
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine (CID 172584138) is 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine is Cn1cc2nc(Cl)nc(OCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine?
The InChIKey is LJDSAQNZIYFAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c1-27-8-13(18(20,21)22)24-15(27)11-5-3-10(4-6-11)9-29-16-14-12(7-28(2)26-14)23-17(19)25-16/h3-8H,9H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine?
5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine has a molecular weight of 422.80 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 172584138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).