[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate

C25H16Cl4N2O3 — CID 13207864

IUPAC[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate
SMILESCc1nn(C)c(OC(=O)C(=C(Cl)Cl)c2cccc3ccccc23)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl4N2O3/c1-13-20(22(32)18-11-10-15(26)12-19(18)27)24(31(2)30-13)34-25(33)21(23(28)29)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,1-2H3
InChIKeyYGCCBYBIOKTZAQ-UHFFFAOYSA-N
MW534.23 g/mol
LogP7.17
Rot. Bonds5

About [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate (PubChem CID 13207864) has the molecular formula C25H16Cl4N2O3 and a molecular weight of 534.23 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate
PubChem CID13207864
Molecular FormulaC25H16Cl4N2O3
Molecular Weight534.23 g/mol
Exact Mass531.99
IUPAC Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate
SMILESCc1nn(C)c(OC(=O)C(=C(Cl)Cl)c2cccc3ccccc23)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl4N2O3/c1-13-20(22(32)18-11-10-15(26)12-19(18)27)24(31(2)30-13)34-25(33)21(23(28)29)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,1-2H3
InChIKeyYGCCBYBIOKTZAQ-UHFFFAOYSA-N
XLogP7.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.23
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate?
The IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate (CID 13207864) is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate is Cc1nn(C)c(OC(=O)C(=C(Cl)Cl)c2cccc3ccccc23)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate?
The InChIKey is YGCCBYBIOKTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4N2O3/c1-13-20(22(32)18-11-10-15(26)12-19(18)27)24(31(2)30-13)34-25(33)21(23(28)29)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,1-2H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate?
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate has a molecular weight of 534.23 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 3,3-dichloro-2-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 13207864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).