(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

C23H20FN5O — CID 10023981

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(Cn3cccn3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O/c1-28-23(18-5-8-20(24)9-6-18)19(15-26-28)7-12-22(30)27-21-10-3-17(4-11-21)16-29-14-2-13-25-29/h2-15H,16H2,1H3,(H,27,30)/b12-7+
InChIKeyMUDPDLMAKKXGAH-KPKJPENVSA-N
MW401.45 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 10023981) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID10023981
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(Cn3cccn3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O/c1-28-23(18-5-8-20(24)9-6-18)19(15-26-28)7-12-22(30)27-21-10-3-17(4-11-21)16-29-14-2-13-25-29/h2-15H,16H2,1H3,(H,27,30)/b12-7+
InChIKeyMUDPDLMAKKXGAH-KPKJPENVSA-N
XLogP4.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (CID 10023981) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(Cn3cccn3)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is MUDPDLMAKKXGAH-KPKJPENVSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-28-23(18-5-8-20(24)9-6-18)19(15-26-28)7-12-22(30)27-21-10-3-17(4-11-21)16-29-14-2-13-25-29/h2-15H,16H2,1H3,(H,27,30)/b12-7+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 401.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10023981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).