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

C12H8ClF3N4O5 — CID 22159822

IUPAC[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(NC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O5/c1-19-9(12(14,15)16)8(13)10(18-19)25-5-2-3-7(20(23)24)6(4-5)17-11(21)22/h2-4,17H,1H3,(H,21,22)
InChIKeyCOHMEGWSOVPYCI-UHFFFAOYSA-N
MW380.67 g/mol
LogP3.88
Rot. Bonds4

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

[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid (PubChem CID 22159822) has the molecular formula C12H8ClF3N4O5 and a molecular weight of 380.67 g/mol. Its IUPAC name is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
PubChem CID22159822
Molecular FormulaC12H8ClF3N4O5
Molecular Weight380.67 g/mol
Exact Mass380.01
IUPAC Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(NC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O5/c1-19-9(12(14,15)16)8(13)10(18-19)25-5-2-3-7(20(23)24)6(4-5)17-11(21)22/h2-4,17H,1H3,(H,21,22)
InChIKeyCOHMEGWSOVPYCI-UHFFFAOYSA-N
XLogP3.88
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-N-methoxy-N-methyl-2-nitroaniline
CID 15017291
5-Trifluoromethyl-4-chloro-3-(3'-dimethylhydrazino-4'-nitrophenoxy)-1-methylpyrazole
CID 15017292
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
2-[2-amino-5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)phenylamino]propan-1-ol
CID 19775925
4-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775926
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]-propane-1-ol
CID 19775941
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]acetic acid
CID 22159831
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]ethylcarbamic acid
CID 70374884
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
CID 70374946

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid?
The IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid (CID 22159822) is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid.
What is the SMILES notation for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid?
The canonical SMILES for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(NC(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid?
The InChIKey is COHMEGWSOVPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O5/c1-19-9(12(14,15)16)8(13)10(18-19)25-5-2-3-7(20(23)24)6(4-5)17-11(21)22/h2-4,17H,1H3,(H,21,22).
What are the key properties of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid?
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid has a molecular weight of 380.67 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid is sourced from PubChem (CID 22159822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).