3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine

C12H12ClN3 — CID 165352780

IUPAC3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#Cc1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C12H12ClN3/c1-16(2)7-3-4-9-5-6-11-10(8-9)12(13)15-14-11/h5-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyGKXIAKSYQYQGHG-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.13
Rot. Bonds1

About 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine

3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine (PubChem CID 165352780) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine
PubChem CID165352780
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#Cc1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C12H12ClN3/c1-16(2)7-3-4-9-5-6-11-10(8-9)12(13)15-14-11/h5-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyGKXIAKSYQYQGHG-UHFFFAOYSA-N
XLogP2.13
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine (CID 165352780) is 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine is CN(C)CC#Cc1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is GKXIAKSYQYQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-16(2)7-3-4-9-5-6-11-10(8-9)12(13)15-14-11/h5-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine?
3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 233.70 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 165352780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).