methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate

C21H18F5N3O3 — CID 139810981

IUPACmethyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cc(C(F)(F)C(F)(F)F)nn2-c2ccccc2)cc1C
InChIInChI=1S/C21H18F5N3O3/c1-13-10-16(8-9-17(13)27-19(30)31-2)32-12-15-11-18(20(22,23)21(24,25)26)28-29(15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyRKARIRUWZNGPNX-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.59
Rot. Bonds6

About methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate

methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate (PubChem CID 139810981) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate
PubChem CID139810981
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Namemethyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2cc(C(F)(F)C(F)(F)F)nn2-c2ccccc2)cc1C
InChIInChI=1S/C21H18F5N3O3/c1-13-10-16(8-9-17(13)27-19(30)31-2)32-12-15-11-18(20(22,23)21(24,25)26)28-29(15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyRKARIRUWZNGPNX-UHFFFAOYSA-N
XLogP5.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-methyl-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]carbamate
CID 139811023
methyl N-[2-methyl-4-[(5-methylpyrazin-2-yl)methoxy]phenyl]carbamate
CID 139811034
methyl N-[2-methyl-4-[(2-phenylsulfanyl-3-pyridinyl)methoxy]phenyl]carbamate
CID 139810963
5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
CID 59240413
methyl N-[2-methyl-4-[(3-methyl-1-benzothiophen-2-yl)methoxy]phenyl]carbamate
CID 139811068
methyl N-[4-[(5-ethyl-2-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139810973
methyl N-[4-[(5,6-dichloro-3-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811113
methyl N-[4-[(4-methoxythiophen-3-yl)methoxy]-2-methylphenyl]carbamate
CID 139811024
methyl N-[4-[(2-chloro-6-methoxy-4-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811030
N-(2,4-dimethylphenyl)-5-(methoxymethyl)-1-phenyltriazole-4-carboxamide
CID 16651250
[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
CID 68553865
N'-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-N-(2-methyl-4-phenylmethoxyphenyl)oxamide
CID 100767918

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate?
The IUPAC name of methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate (CID 139810981) is methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate is COC(=O)Nc1ccc(OCc2cc(C(F)(F)C(F)(F)F)nn2-c2ccccc2)cc1C.
What is the InChIKey of methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate?
The InChIKey is RKARIRUWZNGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c1-13-10-16(8-9-17(13)27-19(30)31-2)32-12-15-11-18(20(22,23)21(24,25)26)28-29(15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,27,30).
What are the key properties of methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate?
methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate has a molecular weight of 455.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-1-phenylpyrazol-5-yl]methoxy]phenyl]carbamate is sourced from PubChem (CID 139810981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).