methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate

C13H21N3O3 — CID 95749097

IUPACmethyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H21N3O3/c1-8-10(14-9(17)7-13(2,3)4)11(12(18)19-6)16(5)15-8/h7H2,1-6H3,(H,14,17)
InChIKeyJLZPTYVLZNSLKE-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.89
Rot. Bonds3

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

methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95749097) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95749097
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H21N3O3/c1-8-10(14-9(17)7-13(2,3)4)11(12(18)19-6)16(5)15-8/h7H2,1-6H3,(H,14,17)
InChIKeyJLZPTYVLZNSLKE-UHFFFAOYSA-N
XLogP1.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyclopentylpropanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749047
methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748793
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
methyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748765
methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
CID 75358478
methyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749035
methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
CID 130141047
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate (CID 95749097) is methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CC(C)(C)C)c(C)nn1C.
What is the InChIKey of methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is JLZPTYVLZNSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-10(14-9(17)7-13(2,3)4)11(12(18)19-6)16(5)15-8/h7H2,1-6H3,(H,14,17).
What are the key properties of methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95749097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).