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

C18H23F2N3O2 — CID 66928264

IUPAC(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1cccc(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1
InChIInChI=1S/C18H23F2N3O2/c1-14-6-5-7-15(10-14)13-25-17(24)22-16-11-21-23(12-16)9-4-3-8-18(2,19)20/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,22,24)
InChIKeyHWKNXQSZCGQYGW-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.77
Rot. Bonds8

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

(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928264) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928264
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1cccc(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1
InChIInChI=1S/C18H23F2N3O2/c1-14-6-5-7-15(10-14)13-25-17(24)22-16-11-21-23(12-16)9-4-3-8-18(2,19)20/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,22,24)
InChIKeyHWKNXQSZCGQYGW-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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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928264) is (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is Cc1cccc(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1.
What is the InChIKey of (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is HWKNXQSZCGQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-14-6-5-7-15(10-14)13-25-17(24)22-16-11-21-23(12-16)9-4-3-8-18(2,19)20/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,22,24).
What are the key properties of (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-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 (3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).