2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile

C19H19N7O2 — CID 133330073

IUPAC2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCn1cc(N2CCCC(Nc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)cn1
InChIInChI=1S/C19H19N7O2/c1-24-12-16(10-21-24)25-6-2-3-14(11-25)22-19-7-13(9-20)17-8-15(26(27)28)4-5-18(17)23-19/h4-5,7-8,10,12,14H,2-3,6,11H2,1H3,(H,22,23)
InChIKeySCGGLEGTKQOSLI-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.83
Rot. Bonds4

About 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile

2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133330073) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133330073
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCn1cc(N2CCCC(Nc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)cn1
InChIInChI=1S/C19H19N7O2/c1-24-12-16(10-21-24)25-6-2-3-14(11-25)22-19-7-13(9-20)17-8-15(26(27)28)4-5-18(17)23-19/h4-5,7-8,10,12,14H,2-3,6,11H2,1H3,(H,22,23)
InChIKeySCGGLEGTKQOSLI-UHFFFAOYSA-N
XLogP2.83
TPSA112.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
6-chloro-4-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]quinoline-3-carbonitrile
CID 133330210
6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
CID 133404584
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
5-[[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]pyridine-2-carbonitrile
CID 99848388
2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
CID 133473613
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
6-ethyl-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133330010
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile (CID 133330073) is 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile is Cn1cc(N2CCCC(Nc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)cn1.
What is the InChIKey of 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is SCGGLEGTKQOSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-24-12-16(10-21-24)25-6-2-3-14(11-25)22-19-7-13(9-20)17-8-15(26(27)28)4-5-18(17)23-19/h4-5,7-8,10,12,14H,2-3,6,11H2,1H3,(H,22,23).
What are the key properties of 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 377.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133330073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).