(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C20H18N2O2 — CID 19543215

IUPAC(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cn1
InChIInChI=1S/C20H18N2O2/c1-22-14-18(13-21-22)20(23)12-9-16-7-10-19(11-8-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b12-9+
InChIKeyBQVWDFJMCGUIMB-FMIVXFBMSA-N
MW318.38 g/mol
LogP3.90
Rot. Bonds6

About (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 19543215) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID19543215
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cn1
InChIInChI=1S/C20H18N2O2/c1-22-14-18(13-21-22)20(23)12-9-16-7-10-19(11-8-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b12-9+
InChIKeyBQVWDFJMCGUIMB-FMIVXFBMSA-N
XLogP3.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543321
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(2E,4Z)-1-(1-methylpyrazol-4-yl)-5-phenylpenta-2,4-dien-1-one
CID 97462404
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 47079842
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 19543215) is (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cn1.
What is the InChIKey of (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is BQVWDFJMCGUIMB-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22-14-18(13-21-22)20(23)12-9-16-7-10-19(11-8-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b12-9+.
What are the key properties of (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 318.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19543215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).