5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde

C25H23Cl2N3O — CID 175244915

IUPAC5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde
SMILESCc1cc(Cl)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C=O)nc3)c2cc1Cl
InChIInChI=1S/C25H23Cl2N3O/c1-15(2)8-24(17-4-6-20(14-31)28-12-17)30-25-11-23(27)22(10-18(25)13-29-30)21-7-5-19(26)9-16(21)3/h4-7,9-15,24H,8H2,1-3H3
InChIKeyNCPGSRSVVKABGJ-UHFFFAOYSA-N
MW452.39 g/mol
LogP7.16
Rot. Bonds6

About 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde

5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde (PubChem CID 175244915) has the molecular formula C25H23Cl2N3O and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde
PubChem CID175244915
Molecular FormulaC25H23Cl2N3O
Molecular Weight452.39 g/mol
Exact Mass451.12
IUPAC Name5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde
SMILESCc1cc(Cl)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C=O)nc3)c2cc1Cl
InChIInChI=1S/C25H23Cl2N3O/c1-15(2)8-24(17-4-6-20(14-31)28-12-17)30-25-11-23(27)22(10-18(25)13-29-30)21-7-5-19(26)9-16(21)3/h4-7,9-15,24H,8H2,1-3H3
InChIKeyNCPGSRSVVKABGJ-UHFFFAOYSA-N
XLogP7.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 152797705
5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
CID 158983908
[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
CID 175244965
8-chloro-5-methylimidazo[1,2-a]quinoline-2-carbaldehyde
CID 115045432
2-chloro-6-(2,4-dichlorophenyl)pyridine-4-carbaldehyde
CID 91871877
2-chloro-5-(2,4-dichlorophenyl)pyridine-4-carbaldehyde
CID 119008873
4-chloro-2-methyl-1-(4-propan-2-ylphenyl)benzene
CID 71243768
2-(2,4-dichlorophenyl)-1,4,5-trimethylimidazole
CID 102416631
5-chloro-N-methyl-2-(1-methylindazol-5-yl)-N-(2-methylpropyl)aniline
CID 141398664

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde?
The IUPAC name of 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde (CID 175244915) is 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde?
The canonical SMILES for 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde is Cc1cc(Cl)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C=O)nc3)c2cc1Cl.
What is the InChIKey of 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde?
The InChIKey is NCPGSRSVVKABGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O/c1-15(2)8-24(17-4-6-20(14-31)28-12-17)30-25-11-23(27)22(10-18(25)13-29-30)21-7-5-19(26)9-16(21)3/h4-7,9-15,24H,8H2,1-3H3.
What are the key properties of 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde?
5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde has a molecular weight of 452.39 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 175244915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).