1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

C25H30F3N7O — CID 121365378

IUPAC1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCN1CCN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C25H30F3N7O/c1-32-7-8-34(24-19-14-29-6-3-21(19)35(31-24)17-4-9-36-10-5-17)23-12-20(25(26,27)28)18(11-22(23)32)16-13-30-33(2)15-16/h11-13,15,17,29H,3-10,14H2,1-2H3
InChIKeyMJTJNRLPWIABMQ-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.89
Rot. Bonds3

About 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline

1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (PubChem CID 121365378) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
PubChem CID121365378
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCN1CCN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C25H30F3N7O/c1-32-7-8-34(24-19-14-29-6-3-21(19)35(31-24)17-4-9-36-10-5-17)23-12-20(25(26,27)28)18(11-22(23)32)16-13-30-33(2)15-16/h11-13,15,17,29H,3-10,14H2,1-2H3
InChIKeyMJTJNRLPWIABMQ-UHFFFAOYSA-N
XLogP3.89
TPSA63.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The IUPAC name of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline (CID 121365378) is 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline.
What is the SMILES notation for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The canonical SMILES for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is CN1CCN(c2nn(C3CCOCC3)c3c2CNCC3)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21.
What is the InChIKey of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The InChIKey is MJTJNRLPWIABMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-32-7-8-34(24-19-14-29-6-3-21(19)35(31-24)17-4-9-36-10-5-17)23-12-20(25(26,27)28)18(11-22(23)32)16-13-30-33(2)15-16/h11-13,15,17,29H,3-10,14H2,1-2H3.
What are the key properties of 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline has a molecular weight of 501.56 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(1-methylpyrazol-4-yl)-4-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 121365378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).