2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid

C14H10ClF3N4O6 — CID 22159838

IUPAC2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)NCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H10ClF3N4O6/c1-21-11(14(16,17)18)10(15)13(20-21)28-6-2-3-8(22(26)27)7(4-6)12(25)19-5-9(23)24/h2-4H,5H2,1H3,(H,19,25)(H,23,24)
InChIKeyNPJAURYHCUPSNP-UHFFFAOYSA-N
MW422.70 g/mol
LogP2.61
Rot. Bonds6

About 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid

2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid (PubChem CID 22159838) has the molecular formula C14H10ClF3N4O6 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
PubChem CID22159838
Molecular FormulaC14H10ClF3N4O6
Molecular Weight422.70 g/mol
Exact Mass422.02
IUPAC Name2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)NCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H10ClF3N4O6/c1-21-11(14(16,17)18)10(15)13(20-21)28-6-2-3-8(22(26)27)7(4-6)12(25)19-5-9(23)24/h2-4H,5H2,1H3,(H,19,25)(H,23,24)
InChIKeyNPJAURYHCUPSNP-UHFFFAOYSA-N
XLogP2.61
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 52.61
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-ethyl-2-nitrobenzamide
CID 15017284
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-nitrobenzoic acid
CID 53860244
1-[2-Amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
CID 67754789
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
CID 70375029
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
CID 70375121
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid
CID 70375159
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid
CID 70375278
Butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392325
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid
CID 173392334
Ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392351
(Ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392358

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid (CID 22159838) is 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)NCC(=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-nitrobenzoyl]amino]acetic acid?
The InChIKey is NPJAURYHCUPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O6/c1-21-11(14(16,17)18)10(15)13(20-21)28-6-2-3-8(22(26)27)7(4-6)12(25)19-5-9(23)24/h2-4H,5H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid?
2-[[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid has a molecular weight of 422.70 g/mol, XLogP of 2.61, 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-nitrobenzoyl]amino]acetic acid is sourced from PubChem (CID 22159838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).