3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide

C21H29N3O5 — CID 90597650

IUPAC3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cnn(C3CCOCC3)c2)cc(OCC)c1OCC
InChIInChI=1S/C21H29N3O5/c1-4-27-18-11-15(12-19(28-5-2)20(18)29-6-3)21(25)23-16-13-22-24(14-16)17-7-9-26-10-8-17/h11-14,17H,4-10H2,1-3H3,(H,23,25)
InChIKeyHDZPRYFEDIIIFW-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.68
Rot. Bonds9

About 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide

3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide (PubChem CID 90597650) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
PubChem CID90597650
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cnn(C3CCOCC3)c2)cc(OCC)c1OCC
InChIInChI=1S/C21H29N3O5/c1-4-27-18-11-15(12-19(28-5-2)20(18)29-6-3)21(25)23-16-13-22-24(14-16)17-7-9-26-10-8-17/h11-14,17H,4-10H2,1-3H3,(H,23,25)
InChIKeyHDZPRYFEDIIIFW-UHFFFAOYSA-N
XLogP3.68
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 71810179
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657
1-(2-methoxyethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 71810282
methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate
CID 97427996
N-[1-(oxan-4-yl)pyrazol-4-yl]thiophene-3-carboxamide
CID 71810228
N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90597747
N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71810180
3,4,5-triethoxy-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 16611987
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
3-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428025
2,2,2-trifluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]acetamide
CID 90597743
N-[1-(oxan-4-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 71810169

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide (CID 90597650) is 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide is CCOc1cc(C(=O)Nc2cnn(C3CCOCC3)c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?
The InChIKey is HDZPRYFEDIIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-27-18-11-15(12-19(28-5-2)20(18)29-6-3)21(25)23-16-13-22-24(14-16)17-7-9-26-10-8-17/h11-14,17H,4-10H2,1-3H3,(H,23,25).
What are the key properties of 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?
3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide has a molecular weight of 403.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 90597650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).