(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C19H25F2N3O2 — CID 66928994

IUPAC(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(C)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1
InChIInChI=1S/C19H25F2N3O2/c1-14-6-7-15(2)16(10-14)13-26-18(25)23-17-11-22-24(12-17)9-5-4-8-19(3,20)21/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,23,25)
InChIKeyJMSWCNXPXVJJCP-UHFFFAOYSA-N
MW365.42 g/mol
LogP5.07
Rot. Bonds8

About (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928994) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928994
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(C)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1
InChIInChI=1S/C19H25F2N3O2/c1-14-6-7-15(2)16(10-14)13-26-18(25)23-17-11-22-24(12-17)9-5-4-8-19(3,20)21/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,23,25)
InChIKeyJMSWCNXPXVJJCP-UHFFFAOYSA-N
XLogP5.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.07
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

(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
CID 66928021
(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929108
(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929105
N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 66928540
(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928302
(2,5-dimethylphenyl)methyl 1,5-dimethylpyrazole-4-carboxylate
CID 55541696
2,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401831
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19399960
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19407730
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928994) is (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is Cc1ccc(C)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is JMSWCNXPXVJJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-14-6-7-15(2)16(10-14)13-26-18(25)23-17-11-22-24(12-17)9-5-4-8-19(3,20)21/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,23,25).
What are the key properties of (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 365.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).