methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate

C15H25N3O3 — CID 110280741

IUPACmethyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1c(C(=O)OC)nn(C)c1C
InChIInChI=1S/C15H25N3O3/c1-6-8-9-11(7-2)14(19)16-12-10(3)18(4)17-13(12)15(20)21-5/h11H,6-9H2,1-5H3,(H,16,19)
InChIKeyVQVILJWSCJQWLG-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.67
Rot. Bonds7

About methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate

methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 110280741) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate
PubChem CID110280741
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1c(C(=O)OC)nn(C)c1C
InChIInChI=1S/C15H25N3O3/c1-6-8-9-11(7-2)14(19)16-12-10(3)18(4)17-13(12)15(20)21-5/h11H,6-9H2,1-5H3,(H,16,19)
InChIKeyVQVILJWSCJQWLG-UHFFFAOYSA-N
XLogP2.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,5-dimethyl-4-(2-methylbutanoylamino)pyrazole-3-carboxylate
CID 110280744
methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
methyl 4-(cyclopentanecarbonylamino)-1,5-dimethylpyrazole-3-carboxylate
CID 75358466
methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
CID 4190040
methyl 4-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748175
(2R)-2-ethyl-N-(2,4,6-trichlorophenyl)hexanamide
CID 40563643
methyl 1,5-dimethyl-4-[(5-methylthiadiazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 95748327
methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748126
methyl 1,5-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748149
methyl 4-[(1-acetylpiperidine-3-carbonyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 110280729

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate (CID 110280741) is methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate is CCCCC(CC)C(=O)Nc1c(C(=O)OC)nn(C)c1C.
What is the InChIKey of methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is VQVILJWSCJQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-6-8-9-11(7-2)14(19)16-12-10(3)18(4)17-13(12)15(20)21-5/h11H,6-9H2,1-5H3,(H,16,19).
What are the key properties of methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 110280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).