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

C12H9ClF3N3O4 — CID 15017298

IUPAC[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(CO)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-7-2-3-8(19(21)22)6(4-7)5-20/h2-4,20H,5H2,1H3
InChIKeyYNGJRMDFKAWGHQ-UHFFFAOYSA-N
MW351.67 g/mol
LogP3.29
Rot. Bonds4

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

[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol (PubChem CID 15017298) has the molecular formula C12H9ClF3N3O4 and a molecular weight of 351.67 g/mol. Its IUPAC name is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
PubChem CID15017298
Molecular FormulaC12H9ClF3N3O4
Molecular Weight351.67 g/mol
Exact Mass351.02
IUPAC Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(CO)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-7-2-3-8(19(21)22)6(4-7)5-20/h2-4,20H,5H2,1H3
InChIKeyYNGJRMDFKAWGHQ-UHFFFAOYSA-N
XLogP3.29
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539806
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-2-methyl-3-nitroaniline
CID 53776386
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
CID 57072550
4-Chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
CID 57220541

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol?
The IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol (CID 15017298) is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol.
What is the SMILES notation for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol?
The canonical SMILES for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol is Cn1nc(Oc2ccc([N+](=O)[O-])c(CO)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]methanol?
The InChIKey is YNGJRMDFKAWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-7-2-3-8(19(21)22)6(4-7)5-20/h2-4,20H,5H2,1H3.
What are the key properties of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol?
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol has a molecular weight of 351.67 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 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]methanol is sourced from PubChem (CID 15017298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).