5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide

C21H26N4O3 — CID 162654760

IUPAC5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1
InChIInChI=1S/C21H26N4O3/c1-4-28-16-8-7-13-9-15(6-5-14(13)10-16)18-17(20(23)27)19(22)25(24-18)11-21(2,3)12-26/h5-10,26H,4,11-12,22H2,1-3H3,(H2,23,27)
InChIKeyACIRYYGVYGOFQP-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.80
Rot. Bonds7

About 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide

5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide (PubChem CID 162654760) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide
PubChem CID162654760
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1
InChIInChI=1S/C21H26N4O3/c1-4-28-16-8-7-13-9-15(6-5-14(13)10-16)18-17(20(23)27)19(22)25(24-18)11-21(2,3)12-26/h5-10,26H,4,11-12,22H2,1-3H3,(H2,23,27)
InChIKeyACIRYYGVYGOFQP-UHFFFAOYSA-N
XLogP2.80
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide (CID 162654760) is 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide is CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1.
What is the InChIKey of 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide?
The InChIKey is ACIRYYGVYGOFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-16-8-7-13-9-15(6-5-14(13)10-16)18-17(20(23)27)19(22)25(24-18)11-21(2,3)12-26/h5-10,26H,4,11-12,22H2,1-3H3,(H2,23,27).
What are the key properties of 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide?
5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(6-ethoxynaphthalen-2-yl)-1-(3-hydroxy-2,2-dimethylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 162654760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).