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

C22H20FN7O2S — CID 69205482

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
SMILESCn1nnnc1S(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN7O2S/c1-29-21(16-5-8-18(23)9-6-16)17(13-24-29)7-12-20(31)25-19-10-3-15(4-11-19)14-33(32)22-26-27-28-30(22)2/h3-13H,14H2,1-2H3,(H,25,31)/b12-7+
InChIKeyXSIMVEXNIXDHSL-KPKJPENVSA-N
MW465.51 g/mol
LogP2.71
Rot. Bonds7

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

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide (PubChem CID 69205482) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
PubChem CID69205482
Molecular FormulaC22H20FN7O2S
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
SMILESCn1nnnc1S(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN7O2S/c1-29-21(16-5-8-18(23)9-6-16)17(13-24-29)7-12-20(31)25-19-10-3-15(4-11-19)14-33(32)22-26-27-28-30(22)2/h3-13H,14H2,1-2H3,(H,25,31)/b12-7+
InChIKeyXSIMVEXNIXDHSL-KPKJPENVSA-N
XLogP2.71
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide (CID 69205482) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide is Cn1nnnc1S(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?
The InChIKey is XSIMVEXNIXDHSL-KPKJPENVSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c1-29-21(16-5-8-18(23)9-6-16)17(13-24-29)7-12-20(31)25-19-10-3-15(4-11-19)14-33(32)22-26-27-28-30(22)2/h3-13H,14H2,1-2H3,(H,25,31)/b12-7+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide has a molecular weight of 465.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 69205482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).