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

C22H18ClFN6O — CID 55619718

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C22H18ClFN6O/c1-15-19(22(23)30(28-15)18-5-3-17(24)4-6-18)7-8-21(31)26-14-16-9-11-25-20(13-16)29-12-2-10-27-29/h2-13H,14H2,1H3,(H,26,31)/b8-7+
InChIKeyBGCQYBAPKVQWSQ-BQYQJAHWSA-N
MW436.88 g/mol
LogP3.88
Rot. Bonds6

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

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide (PubChem CID 55619718) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
PubChem CID55619718
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C22H18ClFN6O/c1-15-19(22(23)30(28-15)18-5-3-17(24)4-6-18)7-8-21(31)26-14-16-9-11-25-20(13-16)29-12-2-10-27-29/h2-13H,14H2,1H3,(H,26,31)/b8-7+
InChIKeyBGCQYBAPKVQWSQ-BQYQJAHWSA-N
XLogP3.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide (CID 55619718) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NCc1ccnc(-n2cccn2)c1.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The InChIKey is BGCQYBAPKVQWSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c1-15-19(22(23)30(28-15)18-5-3-17(24)4-6-18)7-8-21(31)26-14-16-9-11-25-20(13-16)29-12-2-10-27-29/h2-13H,14H2,1H3,(H,26,31)/b8-7+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide has a molecular weight of 436.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 55619718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).