2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine

C14H7ClF3N5O2 — CID 506186

IUPAC2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H7ClF3N5O2/c15-9-1-2-10(11(5-9)23(24)25)8-6-20-22(7-8)13-19-4-3-12(21-13)14(16,17)18/h1-7H
InChIKeyUIQSVGIBADLTKJ-UHFFFAOYSA-N
MW369.69 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 506186) has the molecular formula C14H7ClF3N5O2 and a molecular weight of 369.69 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID506186
Molecular FormulaC14H7ClF3N5O2
Molecular Weight369.69 g/mol
Exact Mass369.02
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H7ClF3N5O2/c15-9-1-2-10(11(5-9)23(24)25)8-6-20-22(7-8)13-19-4-3-12(21-13)14(16,17)18/h1-7H
InChIKeyUIQSVGIBADLTKJ-UHFFFAOYSA-N
XLogP3.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.69
LogP ≤ 53.91
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine (CID 506186) is 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1cc(Cl)ccc1-c1cnn(-c2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is UIQSVGIBADLTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N5O2/c15-9-1-2-10(11(5-9)23(24)25)8-6-20-22(7-8)13-19-4-3-12(21-13)14(16,17)18/h1-7H.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 369.69 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 506186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).