(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

C27H24FN3O4 — CID 127049538

IUPAC(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24FN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-
InChIKeyKVQBDMFCRQLCRE-YPKPFQOOSA-N
MW473.50 g/mol
LogP5.51
Rot. Bonds9

About (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (PubChem CID 127049538) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
PubChem CID127049538
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24FN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-
InChIKeyKVQBDMFCRQLCRE-YPKPFQOOSA-N
XLogP5.51
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.51
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-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (CID 127049538) is (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The InChIKey is KVQBDMFCRQLCRE-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-.
What are the key properties of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one has a molecular weight of 473.50 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127049538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).