(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H25F3N8O — CID 90646667

IUPAC(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCN(Cc3ccn(C)n3)CC2)n1
InChIInChI=1S/C22H25F3N8O/c1-16-26-29-33(27-16)14-18-13-19(22(23,24)25)5-3-17(18)4-6-21(34)32-11-9-31(10-12-32)15-20-7-8-30(2)28-20/h3-8,13H,9-12,14-15H2,1-2H3/b6-4+
InChIKeyXMVQULCRCQJEPN-GQCTYLIASA-N
MW474.49 g/mol
LogP2.14
Rot. Bonds6

About (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90646667) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90646667
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCN(Cc3ccn(C)n3)CC2)n1
InChIInChI=1S/C22H25F3N8O/c1-16-26-29-33(27-16)14-18-13-19(22(23,24)25)5-3-17(18)4-6-21(34)32-11-9-31(10-12-32)15-20-7-8-30(2)28-20/h3-8,13H,9-12,14-15H2,1-2H3/b6-4+
InChIKeyXMVQULCRCQJEPN-GQCTYLIASA-N
XLogP2.14
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
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)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90646667) is (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCN(Cc3ccn(C)n3)CC2)n1.
What is the InChIKey of (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is XMVQULCRCQJEPN-GQCTYLIASA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-16-26-29-33(27-16)14-18-13-19(22(23,24)25)5-3-17(18)4-6-21(34)32-11-9-31(10-12-32)15-20-7-8-30(2)28-20/h3-8,13H,9-12,14-15H2,1-2H3/b6-4+.
What are the key properties of (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 474.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90646667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).