(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

C21H15Cl2FN4O2 — CID 2128351

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl
InChIInChI=1S/C21H15Cl2FN4O2/c1-12-17(20(23)28(27-12)16-6-3-14(24)4-7-16)9-13(11-25)21(29)26-15-5-8-19(30-2)18(22)10-15/h3-10H,1-2H3,(H,26,29)/b13-9+
InChIKeyUSNZFCKBPGZNAH-UKTHLTGXSA-N
MW445.28 g/mol
LogP5.18
Rot. Bonds5

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 2128351) has the molecular formula C21H15Cl2FN4O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID2128351
Molecular FormulaC21H15Cl2FN4O2
Molecular Weight445.28 g/mol
Exact Mass444.06
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl
InChIInChI=1S/C21H15Cl2FN4O2/c1-12-17(20(23)28(27-12)16-6-3-14(24)4-7-16)9-13(11-25)21(29)26-15-5-8-19(30-2)18(22)10-15/h3-10H,1-2H3,(H,26,29)/b13-9+
InChIKeyUSNZFCKBPGZNAH-UKTHLTGXSA-N
XLogP5.18
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (CID 2128351) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is USNZFCKBPGZNAH-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O2/c1-12-17(20(23)28(27-12)16-6-3-14(24)4-7-16)9-13(11-25)21(29)26-15-5-8-19(30-2)18(22)10-15/h3-10H,1-2H3,(H,26,29)/b13-9+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 445.28 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2128351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).