5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline

C14H9ClN4 — CID 153436811

IUPAC5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline
SMILES[C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C14H9ClN4/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9/h3-8H,2H3
InChIKeyCOPBBSRYBZKRGN-UHFFFAOYSA-N
MW268.71 g/mol
LogP3.84
Rot. Bonds1

About 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline

5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline (PubChem CID 153436811) has the molecular formula C14H9ClN4 and a molecular weight of 268.71 g/mol. Its IUPAC name is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline
PubChem CID153436811
Molecular FormulaC14H9ClN4
Molecular Weight268.71 g/mol
Exact Mass268.05
IUPAC Name5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline
SMILES[C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C14H9ClN4/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9/h3-8H,2H3
InChIKeyCOPBBSRYBZKRGN-UHFFFAOYSA-N
XLogP3.84
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-4-(1-pyrrolidinyl)quinoline
CID 962627
4-(2-Methyl-1-pyrrolidyl)-7-chloroquinoline
CID 95382
Nicotinaldehyde (7-chloroquinolin-4-yl)hydrazone
CID 9621363
4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
7-chloro-N-[2,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
CID 16718996
7-chloro-N-[3-(diethylaminomethyl)-2,5-dimethylpyrrol-1-yl]quinolin-4-amine
CID 16718997
7-chloro-N-[3-(diethylaminomethyl)-2-methyl-5-phenylpyrrol-1-yl]quinolin-4-amine
CID 16718998
7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
CID 16718999
7-chloro-4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992575
7-Chloro-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinoline
CID 44346052
7-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]quinolin-4-amine
CID 135620586
Dihydropyrrolopyrazole, 7b
CID 21992836

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline (CID 153436811) is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline is [C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1.
What is the InChIKey of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is COPBBSRYBZKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9/h3-8H,2H3.
What are the key properties of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline?
5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 268.71 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 153436811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).