[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

C18H12Cl2F3N3O2 — CID 66878522

IUPAC[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESCn1cc(OC(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-26-8-15(16(25-26)17(22)23)28-18(27)24-14-5-3-10(21)7-11(14)9-2-4-12(19)13(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKeyJQJPNQBVBLREDB-UHFFFAOYSA-N
MW430.21 g/mol
LogP6.08
Rot. Bonds4

About [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (PubChem CID 66878522) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
PubChem CID66878522
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESCn1cc(OC(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-26-8-15(16(25-26)17(22)23)28-18(27)24-14-5-3-10(21)7-11(14)9-2-4-12(19)13(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKeyJQJPNQBVBLREDB-UHFFFAOYSA-N
XLogP6.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (CID 66878522) is [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is Cn1cc(OC(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is JQJPNQBVBLREDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c1-26-8-15(16(25-26)17(22)23)28-18(27)24-14-5-3-10(21)7-11(14)9-2-4-12(19)13(20)6-9/h2-8,17H,1H3,(H,24,27).
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 430.21 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 66878522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).