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Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

C26H39N3O5 — CID 118568719

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1
InChIKeyOOVHQDNBPCDBSX-IBGZPJMESA-N
MW473.61 g/mol
LogP4.71
Rot. Bonds13

About Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 118568719) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound NameMethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID118568719
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Namemethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1
InChIKeyOOVHQDNBPCDBSX-IBGZPJMESA-N
XLogP4.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (CID 118568719) is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is CCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC.
What is the InChIKey of Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is OOVHQDNBPCDBSX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1.
What are the key properties of Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 473.61 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 118568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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