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

C18H23F2N3O2 — CID 66928021

IUPAC(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1
InChIInChI=1S/C18H23F2N3O2/c1-14-7-3-4-8-15(14)13-25-17(24)21-16-9-12-23(22-16)11-6-5-10-18(2,19)20/h3-4,7-9,12H,5-6,10-11,13H2,1-2H3,(H,21,22,24)
InChIKeySFDHXEFSYVOGMY-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.77
Rot. Bonds8

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

(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (PubChem CID 66928021) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
PubChem CID66928021
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
SMILESCc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1
InChIInChI=1S/C18H23F2N3O2/c1-14-7-3-4-8-15(14)13-25-17(24)21-16-9-12-23(22-16)11-6-5-10-18(2,19)20/h3-4,7-9,12H,5-6,10-11,13H2,1-2H3,(H,21,22,24)
InChIKeySFDHXEFSYVOGMY-UHFFFAOYSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.77
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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Related Compounds

(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928994
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 66929176
(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929356
(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929003
N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 68643513
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
N-[(2-methylphenyl)methyl]-1-propylpyrazol-3-amine
CID 19625907
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The IUPAC name of (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate (CID 66928021) is (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The canonical SMILES for (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is Cc1ccccc1COC(=O)Nc1ccn(CCCCC(C)(F)F)n1.
What is the InChIKey of (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
The InChIKey is SFDHXEFSYVOGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-14-7-3-4-8-15(14)13-25-17(24)21-16-9-12-23(22-16)11-6-5-10-18(2,19)20/h3-4,7-9,12H,5-6,10-11,13H2,1-2H3,(H,21,22,24).
What are the key properties of (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate?
(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 66928021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).