2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol

C14H14ClF3N4O4 — CID 19775941

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
SMILESCC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3
InChIKeyDEFPCSWQEARTPC-UHFFFAOYSA-N
MW394.74 g/mol
LogP3.59
Rot. Bonds6

About 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol (PubChem CID 19775941) has the molecular formula C14H14ClF3N4O4 and a molecular weight of 394.74 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
PubChem CID19775941
Molecular FormulaC14H14ClF3N4O4
Molecular Weight394.74 g/mol
Exact Mass394.07
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
SMILESCC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3
InChIKeyDEFPCSWQEARTPC-UHFFFAOYSA-N
XLogP3.59
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
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
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]propan-1-ol
CID 19775943
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
CID 22159822
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-[6-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy) benzotriazol-1-yl]-propan-1-ol
CID 54269281
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
CID 70374946
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitroaniline
CID 149914878

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol (CID 19775941) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol is CC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The InChIKey is DEFPCSWQEARTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3.
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol has a molecular weight of 394.74 g/mol, XLogP of 3.59, 6 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-nitroanilino]propan-1-ol is sourced from PubChem (CID 19775941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).