methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

C17H17N3O2 — CID 3237218

IUPACmethyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1
InChIInChI=1S/C17H17N3O2/c1-12-6-7-14(10-13(12)2)20-16(19-8-4-5-9-19)15(11-18-20)17(21)22-3/h4-11H,1-3H3
InChIKeyXCPMFLVQGRPNPQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.07
Rot. Bonds3

About methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 3237218) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID3237218
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namemethyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1
InChIInChI=1S/C17H17N3O2/c1-12-6-7-14(10-13(12)2)20-16(19-8-4-5-9-19)15(11-18-20)17(21)22-3/h4-11H,1-3H3
InChIKeyXCPMFLVQGRPNPQ-UHFFFAOYSA-N
XLogP3.07
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-formyl-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 4201600
1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CID 2765904
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylanilino)pyrimidine-5-carboxylate
CID 1891364
Methyl 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylate
CID 9550534
N-(2,3-dimethylphenyl)-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16012236
N-(4-ethylphenyl)-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16012240
methyl 1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 16011760
Ethyl 4-[1-(3-methylphenyl)-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 16025102
ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 2765903
3-methyl-1-(4-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 16011788
N-(3,4-Dimethylphenyl)-1-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 16011971
N-(2-methylbenzyl)-1-(4-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16022166

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 3237218) is methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1.
What is the InChIKey of methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is XCPMFLVQGRPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-6-7-14(10-13(12)2)20-16(19-8-4-5-9-19)15(11-18-20)17(21)22-3/h4-11H,1-3H3.
What are the key properties of methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 3237218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).