5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

C20H16Cl2F2N2O4 — CID 87545209

IUPAC5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(COc2cc(Oc3c(C=O)c(C(F)F)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2F2N2O4/c1-26-20(13(9-27)18(25-26)19(23)24)30-17-8-16(14(21)7-15(17)22)29-10-11-3-5-12(28-2)6-4-11/h3-9,19H,10H2,1-2H3
InChIKeyIVMVMNDPBKBUDE-UHFFFAOYSA-N
MW457.26 g/mol
LogP5.86
Rot. Bonds8

About 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87545209) has the molecular formula C20H16Cl2F2N2O4 and a molecular weight of 457.26 g/mol. Its IUPAC name is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID87545209
Molecular FormulaC20H16Cl2F2N2O4
Molecular Weight457.26 g/mol
Exact Mass456.05
IUPAC Name5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(COc2cc(Oc3c(C=O)c(C(F)F)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2F2N2O4/c1-26-20(13(9-27)18(25-26)19(23)24)30-17-8-16(14(21)7-15(17)22)29-10-11-3-5-12(28-2)6-4-11/h3-9,19H,10H2,1-2H3
InChIKeyIVMVMNDPBKBUDE-UHFFFAOYSA-N
XLogP5.86
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.26
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (CID 87545209) is 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is COc1ccc(COc2cc(Oc3c(C=O)c(C(F)F)nn3C)c(Cl)cc2Cl)cc1.
What is the InChIKey of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is IVMVMNDPBKBUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O4/c1-26-20(13(9-27)18(25-26)19(23)24)30-17-8-16(14(21)7-15(17)22)29-10-11-3-5-12(28-2)6-4-11/h3-9,19H,10H2,1-2H3.
What are the key properties of 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 457.26 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).