1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane

C24H31F3N6O — CID 166122541

IUPAC1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C13H13F3N4.C6H8N2.C5H10O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h5,8-9H,3-4H2,1-2H3;1,4-6H,2-3H2;1-5H2
InChIKeyUNHBZNRVCXQWKR-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.50
Rot. Bonds2

About 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane

1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane (PubChem CID 166122541) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane.

Molecular Properties

Compound Name1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
PubChem CID166122541
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C13H13F3N4.C6H8N2.C5H10O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h5,8-9H,3-4H2,1-2H3;1,4-6H,2-3H2;1-5H2
InChIKeyUNHBZNRVCXQWKR-UHFFFAOYSA-N
XLogP5.50
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropylpyrazole;4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-2-methylmorpholine
CID 166121741
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
CID 166123369
1-cyclopropylpyrazole;4-(3,4-difluorocyclopentyl)-6,7-dimethyl-2-(oxan-4-yl)pteridine
CID 166121190
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidine;1-cyclopropylpyrazole;oxane
CID 166122275
4-(4-cyclobutyl-6,7-dimethylpteridin-2-yl)morpholine;1-cyclopropylpyrazole;fluoroform
CID 157044934
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
CID 166121626
1-[4-(trifluoromethyl)cyclohexyl]pyrazole
CID 174894166
2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
CID 166122466
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
CID 157044828
4-(5-cyclobutyl-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl)morpholine;1-cyclopropylpyrazole;fluoroform
CID 157045478
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-6-methylmorpholine
CID 166121638

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane?
The IUPAC name of 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane (CID 166122541) is 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane.
What is the SMILES notation for 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane?
The canonical SMILES for 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane is C1CCOCC1.Cc1nc2ncnc(C3CC(C(F)(F)F)C3)c2nc1C.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane?
The InChIKey is UNHBZNRVCXQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4.C6H8N2.C5H10O/c1-6-7(2)20-12-11(19-6)10(17-5-18-12)8-3-9(4-8)13(14,15)16;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h5,8-9H,3-4H2,1-2H3;1,4-6H,2-3H2;1-5H2.
What are the key properties of 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane?
1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane has a molecular weight of 476.55 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane is sourced from PubChem (CID 166122541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).