N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide

C32H50N4O5 — CID 144973816

IUPACN-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCCC(O)CNC(=O)CC(CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C32H50N4O5/c1-7-25(37)20-33-30(38)18-24(17-16-23-12-9-8-10-13-23)34-32(39)26-19-27(36(35-26)22(4)21(2)3)31-28(40-5)14-11-15-29(31)41-6/h11,14-15,19,21-25,37H,7-10,12-13,16-18,20H2,1-6H3,(H,33,38)(H,34,39)
InChIKeyGBBQWXBTJOOEPI-UHFFFAOYSA-N
MW570.78 g/mol
LogP5.52
Rot. Bonds15

About N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide

N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (PubChem CID 144973816) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
PubChem CID144973816
Molecular FormulaC32H50N4O5
Molecular Weight570.78 g/mol
Exact Mass570.38
IUPAC NameN-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCCC(O)CNC(=O)CC(CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C32H50N4O5/c1-7-25(37)20-33-30(38)18-24(17-16-23-12-9-8-10-13-23)34-32(39)26-19-27(36(35-26)22(4)21(2)3)31-28(40-5)14-11-15-29(31)41-6/h11,14-15,19,21-25,37H,7-10,12-13,16-18,20H2,1-6H3,(H,33,38)(H,34,39)
InChIKeyGBBQWXBTJOOEPI-UHFFFAOYSA-N
XLogP5.52
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (CID 144973816) is N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide is CCC(O)CNC(=O)CC(CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.
What is the InChIKey of N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The InChIKey is GBBQWXBTJOOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-7-25(37)20-33-30(38)18-24(17-16-23-12-9-8-10-13-23)34-32(39)26-19-27(36(35-26)22(4)21(2)3)31-28(40-5)14-11-15-29(31)41-6/h11,14-15,19,21-25,37H,7-10,12-13,16-18,20H2,1-6H3,(H,33,38)(H,34,39).
What are the key properties of N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 5.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclohexyl-1-(2-hydroxybutylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 144973816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).