4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde

C15H12ClN3O3 — CID 155979843

IUPAC4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(Cl)=C(C=O)CC2
InChIInChI=1S/C15H12ClN3O3/c1-9-14-13(7-2-10(8-20)15(14)16)18(17-9)11-3-5-12(6-4-11)19(21)22/h3-6,8H,2,7H2,1H3
InChIKeyAOBFAONKCVGTDN-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde

4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde (PubChem CID 155979843) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde
PubChem CID155979843
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(Cl)=C(C=O)CC2
InChIInChI=1S/C15H12ClN3O3/c1-9-14-13(7-2-10(8-20)15(14)16)18(17-9)11-3-5-12(6-4-11)19(21)22/h3-6,8H,2,7H2,1H3
InChIKeyAOBFAONKCVGTDN-UHFFFAOYSA-N
XLogP3.18
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
6-(4-chlorophenyl)-3-methyl-1-(4-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine
CID 10713973
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
3-methyl-1,6-bis(4-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine
CID 10762124
5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
CID 15439117
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 63353804
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde?
The IUPAC name of 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde (CID 155979843) is 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(Cl)=C(C=O)CC2.
What is the InChIKey of 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde?
The InChIKey is AOBFAONKCVGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-9-14-13(7-2-10(8-20)15(14)16)18(17-9)11-3-5-12(6-4-11)19(21)22/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde?
4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde has a molecular weight of 317.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde is sourced from PubChem (CID 155979843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).