2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate

C16H20FN3O2 — CID 138037451

IUPAC2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate
SMILESCc1ccccc1-n1nc(C)c(CNC(=O)OCCF)c1C
InChIInChI=1S/C16H20FN3O2/c1-11-6-4-5-7-15(11)20-13(3)14(12(2)19-20)10-18-16(21)22-9-8-17/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyBLUXWAOSNRVYDU-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.99
Rot. Bonds5

About 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate

2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate (PubChem CID 138037451) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate
PubChem CID138037451
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate
SMILESCc1ccccc1-n1nc(C)c(CNC(=O)OCCF)c1C
InChIInChI=1S/C16H20FN3O2/c1-11-6-4-5-7-15(11)20-13(3)14(12(2)19-20)10-18-16(21)22-9-8-17/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyBLUXWAOSNRVYDU-UHFFFAOYSA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate (CID 138037451) is 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate is Cc1ccccc1-n1nc(C)c(CNC(=O)OCCF)c1C.
What is the InChIKey of 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate?
The InChIKey is BLUXWAOSNRVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-11-6-4-5-7-15(11)20-13(3)14(12(2)19-20)10-18-16(21)22-9-8-17/h4-7H,8-10H2,1-3H3,(H,18,21).
What are the key properties of 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate?
2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate has a molecular weight of 305.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 138037451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).