(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

C26H20N2O4 — CID 2175791

IUPAC(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-31-24-16-19(18-29)12-14-23(24)32-25(30)15-13-21-17-28(22-10-6-3-7-11-22)27-26(21)20-8-4-2-5-9-20/h2-18H,1H3/b15-13-
InChIKeyBXBMHJCXVYKISP-SQFISAMPSA-N
MW424.46 g/mol
LogP4.98
Rot. Bonds7

About (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2175791) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
PubChem CID2175791
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-31-24-16-19(18-29)12-14-23(24)32-25(30)15-13-21-17-28(22-10-6-3-7-11-22)27-26(21)20-8-4-2-5-9-20/h2-18H,1H3/b15-13-
InChIKeyBXBMHJCXVYKISP-SQFISAMPSA-N
XLogP4.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-methoxyphenyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2333893
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 39763774
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (CID 2175791) is (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is COc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is BXBMHJCXVYKISP-SQFISAMPSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-31-24-16-19(18-29)12-14-23(24)32-25(30)15-13-21-17-28(22-10-6-3-7-11-22)27-26(21)20-8-4-2-5-9-20/h2-18H,1H3/b15-13-.
What are the key properties of (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 424.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2175791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).