3-(chloromethyl)-1-pyrimidin-2-ylindazole

C12H9ClN4 — CID 89060434

IUPAC3-(chloromethyl)-1-pyrimidin-2-ylindazole
SMILESClCc1nn(-c2ncccn2)c2ccccc12
InChIInChI=1S/C12H9ClN4/c13-8-10-9-4-1-2-5-11(9)17(16-10)12-14-6-3-7-15-12/h1-7H,8H2
InChIKeyJQHJIEAOEFLTLG-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.55
Rot. Bonds2

About 3-(chloromethyl)-1-pyrimidin-2-ylindazole

3-(chloromethyl)-1-pyrimidin-2-ylindazole (PubChem CID 89060434) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-(chloromethyl)-1-pyrimidin-2-ylindazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-pyrimidin-2-ylindazole
PubChem CID89060434
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name3-(chloromethyl)-1-pyrimidin-2-ylindazole
SMILESClCc1nn(-c2ncccn2)c2ccccc12
InChIInChI=1S/C12H9ClN4/c13-8-10-9-4-1-2-5-11(9)17(16-10)12-14-6-3-7-15-12/h1-7H,8H2
InChIKeyJQHJIEAOEFLTLG-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-1-(4-chlorophenyl)indazole
CID 69193240
1-chloro-3-(chloromethyl)indazole
CID 174819802
[1-(4-chlorophenyl)indazol-3-yl]methanol
CID 69192463
3-pentyl-1-pyridin-4-ylindazole
CID 67816303
2-[5-oxo-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]acetic acid
CID 68606942
5-methyl-2-[3-[(2,3,4,5,6-pentamethylphenyl)methyl]indazol-1-yl]pyrimidine-4,6-diamine
CID 158078403
4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole
CID 103123679
3-(2-phenylethyl)-1-(2,4,6-trichlorophenyl)indazole
CID 57380004
2,3-bis(chloromethyl)pyridine
CID 14518750
2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032592
2-(5-chloro-3-ethyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032571
3-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-1-methylindazole
CID 79800388

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-pyrimidin-2-ylindazole?
The IUPAC name of 3-(chloromethyl)-1-pyrimidin-2-ylindazole (CID 89060434) is 3-(chloromethyl)-1-pyrimidin-2-ylindazole.
What is the SMILES notation for 3-(chloromethyl)-1-pyrimidin-2-ylindazole?
The canonical SMILES for 3-(chloromethyl)-1-pyrimidin-2-ylindazole is ClCc1nn(-c2ncccn2)c2ccccc12.
What is the InChIKey of 3-(chloromethyl)-1-pyrimidin-2-ylindazole?
The InChIKey is JQHJIEAOEFLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-8-10-9-4-1-2-5-11(9)17(16-10)12-14-6-3-7-15-12/h1-7H,8H2.
What are the key properties of 3-(chloromethyl)-1-pyrimidin-2-ylindazole?
3-(chloromethyl)-1-pyrimidin-2-ylindazole has a molecular weight of 244.69 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-pyrimidin-2-ylindazole is sourced from PubChem (CID 89060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).