4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile

C19H19N5O — CID 154761477

IUPAC4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1cn[nH]c1
InChIInChI=1S/C19H19N5O/c20-8-14-10-21-17-6-2-1-5-16(17)18(14)22-9-13-4-3-7-25-19(13)15-11-23-24-12-15/h1-2,5-6,10-13,19H,3-4,7,9H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1
InChIKeyDZPZLWDGIWJPIE-ORAYPTAESA-N
MW333.39 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile

4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile (PubChem CID 154761477) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
PubChem CID154761477
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1cn[nH]c1
InChIInChI=1S/C19H19N5O/c20-8-14-10-21-17-6-2-1-5-16(17)18(14)22-9-13-4-3-7-25-19(13)15-11-23-24-12-15/h1-2,5-6,10-13,19H,3-4,7,9H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1
InChIKeyDZPZLWDGIWJPIE-ORAYPTAESA-N
XLogP3.41
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile (CID 154761477) is 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NC[C@@H]1CCCO[C@H]1c1cn[nH]c1.
What is the InChIKey of 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
The InChIKey is DZPZLWDGIWJPIE-ORAYPTAESA-N. The full InChI is InChI=1S/C19H19N5O/c20-8-14-10-21-17-6-2-1-5-16(17)18(14)22-9-13-4-3-7-25-19(13)15-11-23-24-12-15/h1-2,5-6,10-13,19H,3-4,7,9H2,(H,21,22)(H,23,24)/t13-,19+/m0/s1.
What are the key properties of 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile?
4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 154761477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).