(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate

C19H25F2N3O2 — CID 66929102

IUPAC(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCCc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1
InChIInChI=1S/C19H25F2N3O2/c1-3-15-8-4-5-9-16(15)14-26-18(25)22-17-10-13-24(23-17)12-7-6-11-19(2,20)21/h4-5,8-10,13H,3,6-7,11-12,14H2,1-2H3,(H,22,23,25)
InChIKeyJCZSNADFOPXKAY-UHFFFAOYSA-N
MW365.42 g/mol
LogP5.02
Rot. Bonds9

About (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate

(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (PubChem CID 66929102) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
PubChem CID66929102
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCCc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1
InChIInChI=1S/C19H25F2N3O2/c1-3-15-8-4-5-9-16(15)14-26-18(25)22-17-10-13-24(23-17)12-7-6-11-19(2,20)21/h4-5,8-10,13H,3,6-7,11-12,14H2,1-2H3,(H,22,23,25)
InChIKeyJCZSNADFOPXKAY-UHFFFAOYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The IUPAC name of (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (CID 66929102) is (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The canonical SMILES for (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is CCc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1.
What is the InChIKey of (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The InChIKey is JCZSNADFOPXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-3-15-8-4-5-9-16(15)14-26-18(25)22-17-10-13-24(23-17)12-7-6-11-19(2,20)21/h4-5,8-10,13H,3,6-7,11-12,14H2,1-2H3,(H,22,23,25).
What are the key properties of (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
(2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate has a molecular weight of 365.42 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 66929102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).