5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C27H17F3N6O4 — CID 2858931

IUPAC5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C27H17F3N6O4/c1-39-24-12-16(7-9-23(24)40-22-10-8-18(27(28,29)30)13-21(22)36(37)38)11-17(14-31)25-20(15-32)26(33)35(34-25)19-5-3-2-4-6-19/h2-13H,33H2,1H3
InChIKeyPWZUXGJHIXSQJW-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.12
Rot. Bonds7

About 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 2858931) has the molecular formula C27H17F3N6O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID2858931
Molecular FormulaC27H17F3N6O4
Molecular Weight546.47 g/mol
Exact Mass546.13
IUPAC Name5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C27H17F3N6O4/c1-39-24-12-16(7-9-23(24)40-22-10-8-18(27(28,29)30)13-21(22)36(37)38)11-17(14-31)25-20(15-32)26(33)35(34-25)19-5-3-2-4-6-19/h2-13H,33H2,1H3
InChIKeyPWZUXGJHIXSQJW-UHFFFAOYSA-N
XLogP6.12
TPSA153.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 2858931) is 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is PWZUXGJHIXSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O4/c1-39-24-12-16(7-9-23(24)40-22-10-8-18(27(28,29)30)13-21(22)36(37)38)11-17(14-31)25-20(15-32)26(33)35(34-25)19-5-3-2-4-6-19/h2-13H,33H2,1H3.
What are the key properties of 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 546.47 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 2858931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).