2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid

C14H12ClF3N4O6 — CID 70374884

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(OCCNC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O6/c1-21-11(14(16,17)18)10(15)12(20-21)28-7-2-3-8(22(25)26)9(6-7)27-5-4-19-13(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24)
InChIKeyNXLCPIRONQFGRJ-UHFFFAOYSA-N
MW424.72 g/mol
LogP3.44
Rot. Bonds7

About 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid (PubChem CID 70374884) has the molecular formula C14H12ClF3N4O6 and a molecular weight of 424.72 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid
PubChem CID70374884
Molecular FormulaC14H12ClF3N4O6
Molecular Weight424.72 g/mol
Exact Mass424.04
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(OCCNC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O6/c1-21-11(14(16,17)18)10(15)12(20-21)28-7-2-3-8(22(25)26)9(6-7)27-5-4-19-13(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24)
InChIKeyNXLCPIRONQFGRJ-UHFFFAOYSA-N
XLogP3.44
TPSA128.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 15017286
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688
Ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786316
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317
Butyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786320
2-[2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
CID 19932404
5-[Chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 22159815

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid (CID 70374884) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(OCCNC(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid?
The InChIKey is NXLCPIRONQFGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O6/c1-21-11(14(16,17)18)10(15)12(20-21)28-7-2-3-8(22(25)26)9(6-7)27-5-4-19-13(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24).
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid has a molecular weight of 424.72 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid is sourced from PubChem (CID 70374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).