1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine

C24H24F3N5O — CID 166122167

IUPAC1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine
SMILESCc1cnc2c(C3=C=C(C(F)(F)F)C3)nccc2n1.c1nn(C2CC2)cc1[C@@H]1CCCCO1
InChIInChI=1S/C13H8F3N3.C11H16N2O/c1-7-6-18-12-10(19-7)2-3-17-11(12)8-4-9(5-8)13(14,15)16;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h2-3,6H,4H2,1H3;7-8,10-11H,1-6H2/t;11-/m.0/s1
InChIKeyOKLIPCBDPNDFKG-WUSPCOQVSA-N
MW455.48 g/mol
LogP5.67
Rot. Bonds3

About 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine

1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine (PubChem CID 166122167) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine
PubChem CID166122167
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine
SMILESCc1cnc2c(C3=C=C(C(F)(F)F)C3)nccc2n1.c1nn(C2CC2)cc1[C@@H]1CCCCO1
InChIInChI=1S/C13H8F3N3.C11H16N2O/c1-7-6-18-12-10(19-7)2-3-17-11(12)8-4-9(5-8)13(14,15)16;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h2-3,6H,4H2,1H3;7-8,10-11H,1-6H2/t;11-/m.0/s1
InChIKeyOKLIPCBDPNDFKG-WUSPCOQVSA-N
XLogP5.67
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropylpyrazole;(2R)-2-methyl-4-[2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazin-7-yl]morpholine
CID 166121536
1-(3-fluorocyclobutyl)-4-(oxan-2-yl)pyrazole
CID 166122182
7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157045292
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122429
1-cyclopropyl-4-(oxan-2-yl)pyrazole;4-(2-fluoro-4-methoxyphenyl)-6,7-dimethylpteridine
CID 166122263
6-chloro-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122557
7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2-methyl-5-(5,5,5-trifluoropent-1-en-2-yl)pyrido[3,4-b]pyrazine
CID 167284101
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;4-[(2R)-oxan-2-yl]-1-(oxetan-3-yl)pyrazole
CID 166122277
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 157044785
1-cyclopropylpyrazole;4-[2,3-dimethyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazin-7-yl]morpholine;ethane
CID 157045875
7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2-methyl-5-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrido[3,4-b]pyrazine
CID 166123215
(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyl-4-[2-methyl-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-b]pyrazin-7-yl]morpholine
CID 166561577

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine (CID 166122167) is 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine is Cc1cnc2c(C3=C=C(C(F)(F)F)C3)nccc2n1.c1nn(C2CC2)cc1[C@@H]1CCCCO1.
What is the InChIKey of 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine?
The InChIKey is OKLIPCBDPNDFKG-WUSPCOQVSA-N. The full InChI is InChI=1S/C13H8F3N3.C11H16N2O/c1-7-6-18-12-10(19-7)2-3-17-11(12)8-4-9(5-8)13(14,15)16;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h2-3,6H,4H2,1H3;7-8,10-11H,1-6H2/t;11-/m.0/s1.
What are the key properties of 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine?
1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine has a molecular weight of 455.48 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[(2S)-oxan-2-yl]pyrazole;2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 166122167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).