ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate

C14H15IN2O3 — CID 166964963

IUPACethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(OCI)cc2)c1
InChIInChI=1S/C14H15IN2O3/c1-2-19-14(18)12-7-16-17(9-12)8-11-3-5-13(6-4-11)20-10-15/h3-7,9H,2,8,10H2,1H3
InChIKeyWWEHLIUEVCOJBB-UHFFFAOYSA-N
MW386.19 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 166964963) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID166964963
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Nameethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(OCI)cc2)c1
InChIInChI=1S/C14H15IN2O3/c1-2-19-14(18)12-7-16-17(9-12)8-11-3-5-13(6-4-11)20-10-15/h3-7,9H,2,8,10H2,1H3
InChIKeyWWEHLIUEVCOJBB-UHFFFAOYSA-N
XLogP2.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
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CID 81498880
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
1-[(4-ethoxyphenyl)methyl]pyrazol-4-amine
CID 82285149
ethyl 1-[[4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097196
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
CID 173012103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate (CID 166964963) is ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(OCI)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is WWEHLIUEVCOJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-2-19-14(18)12-7-16-17(9-12)8-11-3-5-13(6-4-11)20-10-15/h3-7,9H,2,8,10H2,1H3.
What are the key properties of ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 386.19 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 166964963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).