ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate

C12H19N3O3 — CID 110460684

IUPACethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-5-18-12(17)10-8(4)14-15-11(10)13-9(16)6-7(2)3/h7H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyADVMTLDSWLBQBN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.88
Rot. Bonds5

About ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate (PubChem CID 110460684) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
PubChem CID110460684
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-5-18-12(17)10-8(4)14-15-11(10)13-9(16)6-7(2)3/h7H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyADVMTLDSWLBQBN-UHFFFAOYSA-N
XLogP1.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylate
CID 110479738
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110461283
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734
ethyl 5-methyl-3-(pyrrolidine-2-carbonylamino)-1H-pyrazole-4-carboxylate
CID 110461403
ethyl 5-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110467081
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
5-methyl-3-(propanoylamino)-1H-pyrazole-4-carboxylic acid
CID 110477564
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
CID 165455578
ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2315464
ethyl 5-amino-3-(ethylamino)-1H-pyrazole-4-carboxylate
CID 102534352
3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 110479872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate (CID 110460684) is ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)C)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The InChIKey is ADVMTLDSWLBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-18-12(17)10-8(4)14-15-11(10)13-9(16)6-7(2)3/h7H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 110460684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).