(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C18H21F2N3O3 — CID 66928416

IUPAC(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2F)cn1
InChIInChI=1S/C18H21F2N3O3/c1-12-6-7-16(19)15(17(12)20)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25)
InChIKeyDCPDNQXLMXCDPA-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.98
Rot. Bonds8

About (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928416) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928416
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2F)cn1
InChIInChI=1S/C18H21F2N3O3/c1-12-6-7-16(19)15(17(12)20)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25)
InChIKeyDCPDNQXLMXCDPA-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928416) is (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2c(F)ccc(C)c2F)cn1.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is DCPDNQXLMXCDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-12-6-7-16(19)15(17(12)20)11-26-18(25)22-14-9-21-23(10-14)8-4-3-5-13(2)24/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,25).
What are the key properties of (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 365.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).