(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C27H17F3N6O4 — CID 58591645

IUPAC(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)nn(-c2ccccc2)c1N
InChIInChI=1S/C27H17F3N6O4/c1-33-25-24(34-35(26(25)32)19-6-4-3-5-7-19)17(15-31)12-16-8-10-22(23(13-16)39-2)40-21-11-9-18(27(28,29)30)14-20(21)36(37)38/h3-14H,32H2,2H3/b17-12+
InChIKeyDMCBYIZNSLXTQR-SFQUDFHCSA-N
MW546.47 g/mol
LogP6.80
Rot. Bonds7

About (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 58591645) has the molecular formula C27H17F3N6O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
PubChem CID58591645
Molecular FormulaC27H17F3N6O4
Molecular Weight546.47 g/mol
Exact Mass546.13
IUPAC Name(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)nn(-c2ccccc2)c1N
InChIInChI=1S/C27H17F3N6O4/c1-33-25-24(34-35(26(25)32)19-6-4-3-5-7-19)17(15-31)12-16-8-10-22(23(13-16)39-2)40-21-11-9-18(27(28,29)30)14-20(21)36(37)38/h3-14H,32H2,2H3/b17-12+
InChIKeyDMCBYIZNSLXTQR-SFQUDFHCSA-N
XLogP6.80
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 58591645) is (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is [C-]#[N+]c1c(/C(C#N)=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)nn(-c2ccccc2)c1N.
What is the InChIKey of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The InChIKey is DMCBYIZNSLXTQR-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H17F3N6O4/c1-33-25-24(34-35(26(25)32)19-6-4-3-5-7-19)17(15-31)12-16-8-10-22(23(13-16)39-2)40-21-11-9-18(27(28,29)30)14-20(21)36(37)38/h3-14H,32H2,2H3/b17-12+.
What are the key properties of (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
(Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 546.47 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-amino-4-isocyano-1-phenylpyrazol-3-yl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 58591645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).