3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide

C22H20FN7O — CID 69209157

IUPAC3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
SMILESCn1nnc(Cc2ccc(NC(=O)C=Cc3cnn(C)c3-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN7O/c1-29-22(16-5-8-18(23)9-6-16)17(14-24-29)7-12-21(31)25-19-10-3-15(4-11-19)13-20-26-28-30(2)27-20/h3-12,14H,13H2,1-2H3,(H,25,31)
InChIKeyQQWWAZBMZKVLNC-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.99
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide

3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide (PubChem CID 69209157) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
PubChem CID69209157
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
SMILESCn1nnc(Cc2ccc(NC(=O)C=Cc3cnn(C)c3-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN7O/c1-29-22(16-5-8-18(23)9-6-16)17(14-24-29)7-12-21(31)25-19-10-3-15(4-11-19)13-20-26-28-30(2)27-20/h3-12,14H,13H2,1-2H3,(H,25,31)
InChIKeyQQWWAZBMZKVLNC-UHFFFAOYSA-N
XLogP2.99
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide (CID 69209157) is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide is Cn1nnc(Cc2ccc(NC(=O)C=Cc3cnn(C)c3-c3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is QQWWAZBMZKVLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-29-22(16-5-8-18(23)9-6-16)17(14-24-29)7-12-21(31)25-19-10-3-15(4-11-19)13-20-26-28-30(2)27-20/h3-12,14H,13H2,1-2H3,(H,25,31).
What are the key properties of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide?
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 417.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 69209157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).