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

C13H11ClFN3O — CID 47102588

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(N)=O
InChIInChI=1S/C13H11ClFN3O/c1-8-11(6-7-12(16)19)13(14)18(17-8)10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,16,19)/b7-6+
InChIKeyPOHSTCSSHRSHEX-VOTSOKGWSA-N
MW279.70 g/mol
LogP2.47
Rot. Bonds3

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

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 47102588) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide
PubChem CID47102588
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(N)=O
InChIInChI=1S/C13H11ClFN3O/c1-8-11(6-7-12(16)19)13(14)18(17-8)10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,16,19)/b7-6+
InChIKeyPOHSTCSSHRSHEX-VOTSOKGWSA-N
XLogP2.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide (CID 47102588) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(N)=O.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is POHSTCSSHRSHEX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-8-11(6-7-12(16)19)13(14)18(17-8)10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,16,19)/b7-6+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 279.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 47102588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).