7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline

C18H10F3N5O2 — CID 163284249

IUPAC7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline
SMILESO=[N+]([O-])c1ccc2cnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C18H10F3N5O2/c19-18(20,21)16-14(10-23-25(16)12-4-2-1-3-5-12)17-22-9-11-6-7-13(26(27)28)8-15(11)24-17/h1-10H
InChIKeyHTPJIQNKYVDVAG-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.41
Rot. Bonds3

About 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline

7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline (PubChem CID 163284249) has the molecular formula C18H10F3N5O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline
PubChem CID163284249
Molecular FormulaC18H10F3N5O2
Molecular Weight385.31 g/mol
Exact Mass385.08
IUPAC Name7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline
SMILESO=[N+]([O-])c1ccc2cnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C18H10F3N5O2/c19-18(20,21)16-14(10-23-25(16)12-4-2-1-3-5-12)17-22-9-11-6-7-13(26(27)28)8-15(11)24-17/h1-10H
InChIKeyHTPJIQNKYVDVAG-UHFFFAOYSA-N
XLogP4.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.41
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 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline?
The IUPAC name of 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline (CID 163284249) is 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline.
What is the SMILES notation for 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline?
The canonical SMILES for 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline is O=[N+]([O-])c1ccc2cnc(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1.
What is the InChIKey of 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline?
The InChIKey is HTPJIQNKYVDVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O2/c19-18(20,21)16-14(10-23-25(16)12-4-2-1-3-5-12)17-22-9-11-6-7-13(26(27)28)8-15(11)24-17/h1-10H.
What are the key properties of 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline?
7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline has a molecular weight of 385.31 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]quinazoline is sourced from PubChem (CID 163284249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).