4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one

C17H18Cl2F2N2O2 — CID 146709649

IUPAC4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one
SMILESCOC(c1ccc(Cl)cc1Cl)C(C)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C17H18Cl2F2N2O2/c1-9(16(25-3)11-5-4-10(18)7-13(11)19)6-14(24)12-8-23(2)22-15(12)17(20)21/h4-5,7-9,16-17H,6H2,1-3H3
InChIKeyRBFLZRQRYMVSCP-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.26
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one

4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one (PubChem CID 146709649) has the molecular formula C17H18Cl2F2N2O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one
PubChem CID146709649
Molecular FormulaC17H18Cl2F2N2O2
Molecular Weight391.25 g/mol
Exact Mass390.07
IUPAC Name4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one
SMILESCOC(c1ccc(Cl)cc1Cl)C(C)CC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C17H18Cl2F2N2O2/c1-9(16(25-3)11-5-4-10(18)7-13(11)19)6-14(24)12-8-23(2)22-15(12)17(20)21/h4-5,7-9,16-17H,6H2,1-3H3
InChIKeyRBFLZRQRYMVSCP-UHFFFAOYSA-N
XLogP5.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one (CID 146709649) is 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one is COC(c1ccc(Cl)cc1Cl)C(C)CC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one?
The InChIKey is RBFLZRQRYMVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F2N2O2/c1-9(16(25-3)11-5-4-10(18)7-13(11)19)6-14(24)12-8-23(2)22-15(12)17(20)21/h4-5,7-9,16-17H,6H2,1-3H3.
What are the key properties of 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one?
4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one has a molecular weight of 391.25 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 146709649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).