3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine

C14H13ClN4 — CID 154877995

IUPAC3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
SMILESCn1nccc1CNc1nc(Cl)cc2ccccc12
InChIInChI=1S/C14H13ClN4/c1-19-11(6-7-17-19)9-16-14-12-5-3-2-4-10(12)8-13(15)18-14/h2-8H,9H2,1H3,(H,16,18)
InChIKeyJNGAFNFAKDABMX-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.23
Rot. Bonds3

About 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine

3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine (PubChem CID 154877995) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
PubChem CID154877995
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
SMILESCn1nccc1CNc1nc(Cl)cc2ccccc12
InChIInChI=1S/C14H13ClN4/c1-19-11(6-7-17-19)9-16-14-12-5-3-2-4-10(12)8-13(15)18-14/h2-8H,9H2,1H3,(H,16,18)
InChIKeyJNGAFNFAKDABMX-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]pyridine-2,3-diamine
CID 115474161
2-hydrazinyl-N-[(2-methylpyrazol-3-yl)methyl]quinazolin-4-amine
CID 80913958
3,5-dichloro-6-N-[(2-methylpyrazol-3-yl)methyl]-2-N-propylpyridine-2,6-diamine
CID 102758253
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]pyridin-2-amine
CID 63302427
6-chloro-N-[(2-methylpyrazol-3-yl)methyl]pyrazin-2-amine
CID 63303385
N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine
CID 82569858
4-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
CID 115468972
6-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitropyridin-2-amine
CID 103911595
5-bromo-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 103911597
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
2-N-ethyl-6-methyl-4-N-[(2-methylpyrazol-3-yl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 103327733
6-methyl-N-[(2-methylpyrazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 133409041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine (CID 154877995) is 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine is Cn1nccc1CNc1nc(Cl)cc2ccccc12.
What is the InChIKey of 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine?
The InChIKey is JNGAFNFAKDABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-19-11(6-7-17-19)9-16-14-12-5-3-2-4-10(12)8-13(15)18-14/h2-8H,9H2,1H3,(H,16,18).
What are the key properties of 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine?
3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine has a molecular weight of 272.74 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 154877995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).