1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole

C14H14F3N3O4 — CID 166513392

IUPAC1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(OC(C)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O4/c1-9(14(15,16)17)24-13-12(20(21)22)8-19(18-13)7-10-3-5-11(23-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyLJMHNNOIYUOUMP-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.18
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole

1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole (PubChem CID 166513392) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
PubChem CID166513392
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(OC(C)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O4/c1-9(14(15,16)17)24-13-12(20(21)22)8-19(18-13)7-10-3-5-11(23-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyLJMHNNOIYUOUMP-UHFFFAOYSA-N
XLogP3.18
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.18
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 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole (CID 166513392) is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole is COc1ccc(Cn2cc([N+](=O)[O-])c(OC(C)C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The InChIKey is LJMHNNOIYUOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-9(14(15,16)17)24-13-12(20(21)22)8-19(18-13)7-10-3-5-11(23-2)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole has a molecular weight of 345.28 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole is sourced from PubChem (CID 166513392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).