1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole

C15H12F3N5O3 — CID 68701566

IUPAC1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(-c3ccn(C(F)(F)F)n3)n2)cc1
InChIInChI=1S/C15H12F3N5O3/c1-26-11-4-2-10(3-5-11)8-21-9-13(23(24)25)14(20-21)12-6-7-22(19-12)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyBCUCMUDGTIBUSG-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.19
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole

1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole (PubChem CID 68701566) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole
PubChem CID68701566
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(-c3ccn(C(F)(F)F)n3)n2)cc1
InChIInChI=1S/C15H12F3N5O3/c1-26-11-4-2-10(3-5-11)8-21-9-13(23(24)25)14(20-21)12-6-7-22(19-12)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyBCUCMUDGTIBUSG-UHFFFAOYSA-N
XLogP3.19
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole (CID 68701566) is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole is COc1ccc(Cn2cc([N+](=O)[O-])c(-c3ccn(C(F)(F)F)n3)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole?
The InChIKey is BCUCMUDGTIBUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c1-26-11-4-2-10(3-5-11)8-21-9-13(23(24)25)14(20-21)12-6-7-22(19-12)15(16,17)18/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole?
1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole has a molecular weight of 367.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole is sourced from PubChem (CID 68701566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).