ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C16H18N2O3 — CID 165134035

IUPACethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(Cc2ccc(OC)cc2)c1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(19)9-6-14-10-17-18(12-14)11-13-4-7-15(20-2)8-5-13/h4-10,12H,3,11H2,1-2H3/b9-6+
InChIKeyXNSOPBSAHPTOHX-RMKNXTFCSA-N
MW286.33 g/mol
LogP2.52
Rot. Bonds6

About ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 165134035) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID165134035
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(Cc2ccc(OC)cc2)c1
InChIInChI=1S/C16H18N2O3/c1-3-21-16(19)9-6-14-10-17-18(12-14)11-13-4-7-15(20-2)8-5-13/h4-10,12H,3,11H2,1-2H3/b9-6+
InChIKeyXNSOPBSAHPTOHX-RMKNXTFCSA-N
XLogP2.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]cyclopropan-1-amine
CID 176804108
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
4-tert-butyl-1-[(4-methoxyphenyl)methyl]pyrazole
CID 155787800

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 165134035) is ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnn(Cc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is XNSOPBSAHPTOHX-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-21-16(19)9-6-14-10-17-18(12-14)11-13-4-7-15(20-2)8-5-13/h4-10,12H,3,11H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 165134035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).