methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate

C24H29N3O3 — CID 134587008

IUPACmethyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OCC(C)C)c2)n(Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C24H29N3O3/c1-17(2)16-30-21-8-6-7-19(13-21)23-14-22(24(28)29-5)25-27(23)15-18-9-11-20(12-10-18)26(3)4/h6-14,17H,15-16H2,1-5H3
InChIKeySZPHHVUEXIQDBB-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.49
Rot. Bonds8

About methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate

methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 134587008) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
PubChem CID134587008
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namemethyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OCC(C)C)c2)n(Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C24H29N3O3/c1-17(2)16-30-21-8-6-7-19(13-21)23-14-22(24(28)29-5)25-27(23)15-18-9-11-20(12-10-18)26(3)4/h6-14,17H,15-16H2,1-5H3
InChIKeySZPHHVUEXIQDBB-UHFFFAOYSA-N
XLogP4.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587136
methyl 1-[(2-cyclopropyloxyphenyl)methyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
CID 134587090
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
N-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336418
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
N-(4-methoxyphenyl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 72705757
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
methyl 5-(3-cyclopropyloxyphenyl)-1-[[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methyl]pyrazole-3-carboxylate
CID 140877303
methyl 5-[[3,5-bis(3-methoxyphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 19585888
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
N-methyl-N-(4-methylphenyl)-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 118423929

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate (CID 134587008) is methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2cccc(OCC(C)C)c2)n(Cc2ccc(N(C)C)cc2)n1.
What is the InChIKey of methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is SZPHHVUEXIQDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17(2)16-30-21-8-6-7-19(13-21)23-14-22(24(28)29-5)25-27(23)15-18-9-11-20(12-10-18)26(3)4/h6-14,17H,15-16H2,1-5H3.
What are the key properties of methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate?
methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 134587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).