(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C13H10Cl2F2N2O2 — CID 156772889

IUPAC(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cc(Cl)cc(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C13H10Cl2F2N2O2/c1-19-5-10(11(18-19)12(16)17)13(20)21-6-7-2-8(14)4-9(15)3-7/h2-5,12H,6H2,1H3
InChIKeyIVKMKPGGAFIKTD-UHFFFAOYSA-N
MW335.14 g/mol
LogP4.02
Rot. Bonds4

About (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 156772889) has the molecular formula C13H10Cl2F2N2O2 and a molecular weight of 335.14 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID156772889
Molecular FormulaC13H10Cl2F2N2O2
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cc(Cl)cc(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C13H10Cl2F2N2O2/c1-19-5-10(11(18-19)12(16)17)13(20)21-6-7-2-8(14)4-9(15)3-7/h2-5,12H,6H2,1H3
InChIKeyIVKMKPGGAFIKTD-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 156772889) is (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCc2cc(Cl)cc(Cl)c2)c(C(F)F)n1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is IVKMKPGGAFIKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F2N2O2/c1-19-5-10(11(18-19)12(16)17)13(20)21-6-7-2-8(14)4-9(15)3-7/h2-5,12H,6H2,1H3.
What are the key properties of (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 335.14 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 156772889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).