5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide

C16H26ClN3O2 — CID 75448455

IUPAC5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide
SMILESCCC(CC)C1CC(NC(=O)c2c(C)nn(C)c2Cl)CCO1
InChIInChI=1S/C16H26ClN3O2/c1-5-11(6-2)13-9-12(7-8-22-13)18-16(21)14-10(3)19-20(4)15(14)17/h11-13H,5-9H2,1-4H3,(H,18,21)
InChIKeyGCGQRAKWHJEWIQ-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.10
Rot. Bonds5

About 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide

5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide (PubChem CID 75448455) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide
PubChem CID75448455
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide
SMILESCCC(CC)C1CC(NC(=O)c2c(C)nn(C)c2Cl)CCO1
InChIInChI=1S/C16H26ClN3O2/c1-5-11(6-2)13-9-12(7-8-22-13)18-16(21)14-10(3)19-20(4)15(14)17/h11-13H,5-9H2,1-4H3,(H,18,21)
InChIKeyGCGQRAKWHJEWIQ-UHFFFAOYSA-N
XLogP3.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide (CID 75448455) is 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide is CCC(CC)C1CC(NC(=O)c2c(C)nn(C)c2Cl)CCO1.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is GCGQRAKWHJEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-5-11(6-2)13-9-12(7-8-22-13)18-16(21)14-10(3)19-20(4)15(14)17/h11-13H,5-9H2,1-4H3,(H,18,21).
What are the key properties of 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide?
5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 327.86 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-(2-pentan-3-yloxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 75448455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).