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

C20H18N2O2 — CID 2172880

IUPACethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H18N2O2/c1-2-24-19(23)14-13-17-15-22(18-11-7-4-8-12-18)21-20(17)16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13-
InChIKeyHXSNKRPMKUEKKO-YPKPFQOOSA-N
MW318.38 g/mol
LogP4.12
Rot. Bonds5

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

ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2172880) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
PubChem CID2172880
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Nameethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H18N2O2/c1-2-24-19(23)14-13-17-15-22(18-11-7-4-8-12-18)21-20(17)16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13-
InChIKeyHXSNKRPMKUEKKO-YPKPFQOOSA-N
XLogP4.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.12
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

(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
3-(1,3-Diphenyl-1h-pyrazol-4-yl)-acrylic acid
CID 706607
3-[1-benzyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 5940518
ethyl (E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoate
CID 162352579
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
(2E)-3-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 746768
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
3-[(1,3-Diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione
CID 2315922
3-[1-benzyl-3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526148
ethyl 3-(1-phenyl-1H-pyrazol-4-yl)acrylate
CID 5998338
3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 6235451

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (CID 2172880) is ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is CCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is HXSNKRPMKUEKKO-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-24-19(23)14-13-17-15-22(18-11-7-4-8-12-18)21-20(17)16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13-.
What are the key properties of ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 318.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2172880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).