(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol

C17H19N5O — CID 154761521

IUPAC(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol
SMILESCc1cnn([C@H]2[C@H](O)C[C@@H]2Nc2nc3ccccc3nc2C)c1
InChIInChI=1S/C17H19N5O/c1-10-8-18-22(9-10)16-14(7-15(16)23)21-17-11(2)19-12-5-3-4-6-13(12)20-17/h3-6,8-9,14-16,23H,7H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyACRXIEGNGWHLEF-ARFHVFGLSA-N
MW309.37 g/mol
LogP2.23
Rot. Bonds3

About (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol

(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol (PubChem CID 154761521) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol
PubChem CID154761521
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol
SMILESCc1cnn([C@H]2[C@H](O)C[C@@H]2Nc2nc3ccccc3nc2C)c1
InChIInChI=1S/C17H19N5O/c1-10-8-18-22(9-10)16-14(7-15(16)23)21-17-11(2)19-12-5-3-4-6-13(12)20-17/h3-6,8-9,14-16,23H,7H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyACRXIEGNGWHLEF-ARFHVFGLSA-N
XLogP2.23
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol?
The IUPAC name of (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol (CID 154761521) is (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol.
What is the SMILES notation for (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol?
The canonical SMILES for (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol is Cc1cnn([C@H]2[C@H](O)C[C@@H]2Nc2nc3ccccc3nc2C)c1.
What is the InChIKey of (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol?
The InChIKey is ACRXIEGNGWHLEF-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H19N5O/c1-10-8-18-22(9-10)16-14(7-15(16)23)21-17-11(2)19-12-5-3-4-6-13(12)20-17/h3-6,8-9,14-16,23H,7H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol?
(1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol has a molecular weight of 309.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(4-methylpyrazol-1-yl)-3-[(3-methylquinoxalin-2-yl)amino]cyclobutan-1-ol is sourced from PubChem (CID 154761521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).