(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

C27H25N3O4 — CID 127050477

IUPAC(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H25N3O4/c1-32-24-16-20(17-25(33-2)27(24)34-3)28-15-14-23(31)22-18-30(21-12-8-5-9-13-21)29-26(22)19-10-6-4-7-11-19/h4-18,28H,1-3H3/b15-14-
InChIKeyNSJGQQBFMNXEJU-PFONDFGASA-N
MW455.51 g/mol
LogP5.37
Rot. Bonds9

About (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (PubChem CID 127050477) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
PubChem CID127050477
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H25N3O4/c1-32-24-16-20(17-25(33-2)27(24)34-3)28-15-14-23(31)22-18-30(21-12-8-5-9-13-21)29-26(22)19-10-6-4-7-11-19/h4-18,28H,1-3H3/b15-14-
InChIKeyNSJGQQBFMNXEJU-PFONDFGASA-N
XLogP5.37
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.37
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 (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (CID 127050477) is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The InChIKey is NSJGQQBFMNXEJU-PFONDFGASA-N. The full InChI is InChI=1S/C27H25N3O4/c1-32-24-16-20(17-25(33-2)27(24)34-3)28-15-14-23(31)22-18-30(21-12-8-5-9-13-21)29-26(22)19-10-6-4-7-11-19/h4-18,28H,1-3H3/b15-14-.
What are the key properties of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one has a molecular weight of 455.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).