1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate

C23H20Cl2N4O3 — CID 159699408

IUPAC1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.Cc1nn(-c2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C12H11ClN2O2.C11H9ClN2O/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-8-9(7-15)6-14(13-8)11-4-2-10(12)3-5-11/h3-7H,1-2H3;2-7H,1H3
InChIKeyMXKVHTZYOYDKPV-UHFFFAOYSA-N
MW471.34 g/mol
LogP5.27
Rot. Bonds4

About 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate

1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 159699408) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID159699408
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.Cc1nn(-c2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C12H11ClN2O2.C11H9ClN2O/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-8-9(7-15)6-14(13-8)11-4-2-10(12)3-5-11/h3-7H,1-2H3;2-7H,1H3
InChIKeyMXKVHTZYOYDKPV-UHFFFAOYSA-N
XLogP5.27
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate
CID 161466697
(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119359973
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679150
3-methyl-1-(4-morpholin-4-ylphenyl)pyrazole-4-carbaldehyde
CID 84617613
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
CID 97253157
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
6-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]hexanoic acid
CID 119352202
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560888
N-[2-(aminomethyl)cyclopentyl]-1-(4-chlorophenyl)-3-methylpyrazole-4-carboxamide
CID 119602881
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate (CID 159699408) is 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.Cc1nn(-c2ccc(Cl)cc2)cc1C=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is MXKVHTZYOYDKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C11H9ClN2O/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-8-9(7-15)6-14(13-8)11-4-2-10(12)3-5-11/h3-7H,1-2H3;2-7H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate?
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 471.34 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 159699408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).