(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

C20H26N2O4 — CID 94583065

IUPAC(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc1OC
InChIInChI=1S/C20H26N2O4/c1-20(2,3)22-16(14-7-8-14)11-15(21-22)19(23)26-12-13-6-9-17(24-4)18(10-13)25-5/h6,9-11,14H,7-8,12H2,1-5H3
InChIKeyMBXAAGCFFYSGMB-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.89
Rot. Bonds6

About (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (PubChem CID 94583065) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
PubChem CID94583065
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc1OC
InChIInChI=1S/C20H26N2O4/c1-20(2,3)22-16(14-7-8-14)11-15(21-22)19(23)26-12-13-6-9-17(24-4)18(10-13)25-5/h6,9-11,14H,7-8,12H2,1-5H3
InChIKeyMBXAAGCFFYSGMB-UHFFFAOYSA-N
XLogP3.89
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-5-cyclopropyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 55840672
[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
CID 155945824
(3,4-dimethoxyphenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322696
dimethyl (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methoxy]butanedioate
CID 171933870
1-tert-butyl-5-cyclopropyl-N-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]pyrazole-3-carboxamide
CID 100654146
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 71807793
N-[1-[(1-tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 652756
(3,4-dimethoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653056
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119252037
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (CID 94583065) is (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is COc1ccc(COC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The InChIKey is MBXAAGCFFYSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)22-16(14-7-8-14)11-15(21-22)19(23)26-12-13-6-9-17(24-4)18(10-13)25-5/h6,9-11,14H,7-8,12H2,1-5H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 94583065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).