5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde

C17H13BrCl2N4O — CID 167692123

IUPAC5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde
SMILESCn1cc2c(Cl)c(Br)ccc2n1.Cn1cc2c(Cl)c(C=O)ccc2n1
InChIInChI=1S/C9H7ClN2O.C8H6BrClN2/c1-12-4-7-8(11-12)3-2-6(5-13)9(7)10;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h2-5H,1H3;2-4H,1H3
InChIKeyXCINUXRDVOQTBN-UHFFFAOYSA-N
MW440.13 g/mol
LogP5.03
Rot. Bonds1

About 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde

5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde (PubChem CID 167692123) has the molecular formula C17H13BrCl2N4O and a molecular weight of 440.13 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde.

Molecular Properties

Compound Name5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde
PubChem CID167692123
Molecular FormulaC17H13BrCl2N4O
Molecular Weight440.13 g/mol
Exact Mass437.96
IUPAC Name5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde
SMILESCn1cc2c(Cl)c(Br)ccc2n1.Cn1cc2c(Cl)c(C=O)ccc2n1
InChIInChI=1S/C9H7ClN2O.C8H6BrClN2/c1-12-4-7-8(11-12)3-2-6(5-13)9(7)10;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h2-5H,1H3;2-4H,1H3
InChIKeyXCINUXRDVOQTBN-UHFFFAOYSA-N
XLogP5.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.13
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde
CID 158240739
4,6-dibromo-2-methylindazole-5-carbaldehyde
CID 170750730
3-(2-bromophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141306
5-chloro-2-methylindazole-6-carbaldehyde
CID 117110225
4-chloro-2-methylindazole-6-carbaldehyde
CID 117110203
5-chloro-2-methylindazole-4-carboxylic acid
CID 105464530
4-methoxy-2-methylindazole-7-carbaldehyde
CID 117110206
4-chloro-5-(5-chloropyrazin-2-yl)sulfanyl-2-methylindazole
CID 171782732
(E)-3-(5-fluoro-2-methylindazol-4-yl)prop-2-enal
CID 88588301
5-ethyl-2-methylindazol-4-ol
CID 177040057
5-bromo-4-chloro-3-fluoro-2-methylindazole
CID 164860407
3-(5-bromo-3-fluoro-2-pyridinyl)-1-methylpyrazole-4-carbaldehyde
CID 114798131

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde?
The IUPAC name of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde (CID 167692123) is 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde.
What is the SMILES notation for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde?
The canonical SMILES for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde is Cn1cc2c(Cl)c(Br)ccc2n1.Cn1cc2c(Cl)c(C=O)ccc2n1.
What is the InChIKey of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde?
The InChIKey is XCINUXRDVOQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O.C8H6BrClN2/c1-12-4-7-8(11-12)3-2-6(5-13)9(7)10;1-12-4-5-7(11-12)3-2-6(9)8(5)10/h2-5H,1H3;2-4H,1H3.
What are the key properties of 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde?
5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde has a molecular weight of 440.13 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde is sourced from PubChem (CID 167692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).