4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

C21H17N5 — CID 133449169

IUPAC4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1cc(CNc2c(C#N)cnc3ccccc23)c(-c2ccccc2)n1
InChIInChI=1S/C21H17N5/c1-26-14-17(20(25-26)15-7-3-2-4-8-15)13-24-21-16(11-22)12-23-19-10-6-5-9-18(19)21/h2-10,12,14H,13H2,1H3,(H,23,24)
InChIKeyCHTKLBUNVPYSSJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.12
Rot. Bonds4

About 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 133449169) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
PubChem CID133449169
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1cc(CNc2c(C#N)cnc3ccccc23)c(-c2ccccc2)n1
InChIInChI=1S/C21H17N5/c1-26-14-17(20(25-26)15-7-3-2-4-8-15)13-24-21-16(11-22)12-23-19-10-6-5-9-18(19)21/h2-10,12,14H,13H2,1H3,(H,23,24)
InChIKeyCHTKLBUNVPYSSJ-UHFFFAOYSA-N
XLogP4.12
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449212
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
CID 61004801
4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133275043
4-[2-(1-methylpyrazol-4-yl)ethylamino]quinoline-3-carbonitrile
CID 80684252
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-[(5-methylpyrazin-2-yl)methylamino]quinoline-3-carbonitrile
CID 62846842
4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
CID 75471548
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-[[4-(methoxymethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133310634
4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 78885590

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (CID 133449169) is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is Cn1cc(CNc2c(C#N)cnc3ccccc23)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is CHTKLBUNVPYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c1-26-14-17(20(25-26)15-7-3-2-4-8-15)13-24-21-16(11-22)12-23-19-10-6-5-9-18(19)21/h2-10,12,14H,13H2,1H3,(H,23,24).
What are the key properties of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133449169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).