5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide

C26H40N4O4 — CID 122413044

IUPAC5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide
SMILESCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)CC)n1
InChIInChI=1S/C26H40N4O4/c1-8-18(5)16-30-21(25-22(33-6)11-10-12-23(25)34-7)15-20(29-30)26(32)28-19(13-17(3)4)14-24(31)27-9-2/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)(H,28,32)/t18?,19-/m0/s1
InChIKeyREUAMPYTNDQUBF-GGYWPGCISA-N
MW472.63 g/mol
LogP4.28
Rot. Bonds13

About 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide (PubChem CID 122413044) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide
PubChem CID122413044
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide
SMILESCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)CC)n1
InChIInChI=1S/C26H40N4O4/c1-8-18(5)16-30-21(25-22(33-6)11-10-12-23(25)34-7)15-20(29-30)26(32)28-19(13-17(3)4)14-24(31)27-9-2/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)(H,28,32)/t18?,19-/m0/s1
InChIKeyREUAMPYTNDQUBF-GGYWPGCISA-N
XLogP4.28
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide (CID 122413044) is 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide is CCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)CC)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide?
The InChIKey is REUAMPYTNDQUBF-GGYWPGCISA-N. The full InChI is InChI=1S/C26H40N4O4/c1-8-18(5)16-30-21(25-22(33-6)11-10-12-23(25)34-7)15-20(29-30)26(32)28-19(13-17(3)4)14-24(31)27-9-2/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)(H,28,32)/t18?,19-/m0/s1.
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122413044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).