(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide

C20H17FN4O4 — CID 55519065

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C20H17FN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3-12H,1-2H3,(H,22,26)/b10-4+
InChIKeyOBCRLPZKXWDCBG-ONNFQVAWSA-N
MW396.38 g/mol
LogP3.89
Rot. Bonds6

About (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 55519065) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
PubChem CID55519065
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C20H17FN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3-12H,1-2H3,(H,22,26)/b10-4+
InChIKeyOBCRLPZKXWDCBG-ONNFQVAWSA-N
XLogP3.89
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide (CID 55519065) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is OBCRLPZKXWDCBG-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3-12H,1-2H3,(H,22,26)/b10-4+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 55519065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).