3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide

C21H27N5O4 — CID 69362216

IUPAC3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide
SMILESCCc1nn(CCO)c(CC)c1Oc1cc(C(N)=O)cc(-n2c(=O)cc(C)n2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-17-20(18(6-2)25(23-17)7-8-27)30-16-11-14(21(22)29)10-15(12-16)26-19(28)9-13(3)24(26)4/h9-12,27H,5-8H2,1-4H3,(H2,22,29)
InChIKeyNLGWVCUKKWQGLP-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.69
Rot. Bonds8

About 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide

3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide (PubChem CID 69362216) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide.

Molecular Properties

Compound Name3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide
PubChem CID69362216
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide
SMILESCCc1nn(CCO)c(CC)c1Oc1cc(C(N)=O)cc(-n2c(=O)cc(C)n2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-17-20(18(6-2)25(23-17)7-8-27)30-16-11-14(21(22)29)10-15(12-16)26-19(28)9-13(3)24(26)4/h9-12,27H,5-8H2,1-4H3,(H2,22,29)
InChIKeyNLGWVCUKKWQGLP-UHFFFAOYSA-N
XLogP1.69
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide?
The IUPAC name of 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide (CID 69362216) is 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide.
What is the SMILES notation for 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide?
The canonical SMILES for 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide is CCc1nn(CCO)c(CC)c1Oc1cc(C(N)=O)cc(-n2c(=O)cc(C)n2C)c1.
What is the InChIKey of 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide?
The InChIKey is NLGWVCUKKWQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-17-20(18(6-2)25(23-17)7-8-27)30-16-11-14(21(22)29)10-15(12-16)26-19(28)9-13(3)24(26)4/h9-12,27H,5-8H2,1-4H3,(H2,22,29).
What are the key properties of 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide?
3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide has a molecular weight of 413.48 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide is sourced from PubChem (CID 69362216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).