3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate

C25H26N4O5 — CID 161466697

IUPAC3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccccc2)cc1C(=O)OC.COCc1nn(-c2ccccc2)cc1C=O
InChIInChI=1S/C13H14N2O3.C12H12N2O2/c1-17-9-12-11(13(16)18-2)8-15(14-12)10-6-4-3-5-7-10;1-16-9-12-10(8-15)7-14(13-12)11-5-3-2-4-6-11/h3-8H,9H2,1-2H3;2-8H,9H2,1H3
InChIKeyWCNMKNBNJDVMAR-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.64
Rot. Bonds8

About 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate

3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 161466697) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate
PubChem CID161466697
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccccc2)cc1C(=O)OC.COCc1nn(-c2ccccc2)cc1C=O
InChIInChI=1S/C13H14N2O3.C12H12N2O2/c1-17-9-12-11(13(16)18-2)8-15(14-12)10-6-4-3-5-7-10;1-16-9-12-10(8-15)7-14(13-12)11-5-3-2-4-6-11/h3-8H,9H2,1-2H3;2-8H,9H2,1H3
InChIKeyWCNMKNBNJDVMAR-UHFFFAOYSA-N
XLogP3.64
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methoxymethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 66777683
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
4-methoxy-3-(methoxymethyl)-1-phenylpyrazole
CID 174644530
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
CID 84818283
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
CID 67453633

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate (CID 161466697) is 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate is COCc1nn(-c2ccccc2)cc1C(=O)OC.COCc1nn(-c2ccccc2)cc1C=O.
What is the InChIKey of 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is WCNMKNBNJDVMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C12H12N2O2/c1-17-9-12-11(13(16)18-2)8-15(14-12)10-6-4-3-5-7-10;1-16-9-12-10(8-15)7-14(13-12)11-5-3-2-4-6-11/h3-8H,9H2,1-2H3;2-8H,9H2,1H3.
What are the key properties of 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate?
3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 161466697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).