methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

C24H35N3O5 — CID 146176167

IUPACmethyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C24H35N3O5/c1-15(2)11-17(12-22(28)32-7)25-24(29)18-13-19(27(26-18)14-16(3)4)23-20(30-5)9-8-10-21(23)31-6/h8-10,13,15-17H,11-12,14H2,1-7H3,(H,25,29)
InChIKeyNFBQPOYGZJYXML-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.93
Rot. Bonds11

About methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 146176167) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID146176167
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namemethyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C24H35N3O5/c1-15(2)11-17(12-22(28)32-7)25-24(29)18-13-19(27(26-18)14-16(3)4)23-20(30-5)9-8-10-21(23)31-6/h8-10,13,15-17H,11-12,14H2,1-7H3,(H,25,29)
InChIKeyNFBQPOYGZJYXML-UHFFFAOYSA-N
XLogP3.93
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (CID 146176167) is methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is COC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is NFBQPOYGZJYXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-15(2)11-17(12-22(28)32-7)25-24(29)18-13-19(27(26-18)14-16(3)4)23-20(30-5)9-8-10-21(23)31-6/h8-10,13,15-17H,11-12,14H2,1-7H3,(H,25,29).
What are the key properties of methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 445.56 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 146176167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).