propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate

C13H21N3O3 — CID 19404584

IUPACpropan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
SMILESCCCC(=O)Nc1cn(CC)nc1C(=O)OC(C)C
InChIInChI=1S/C13H21N3O3/c1-5-7-11(17)14-10-8-16(6-2)15-12(10)13(18)19-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,17)
InChIKeyADUXCJGGCCNYPE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.21
Rot. Bonds6

About propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate (PubChem CID 19404584) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
PubChem CID19404584
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namepropan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
SMILESCCCC(=O)Nc1cn(CC)nc1C(=O)OC(C)C
InChIInChI=1S/C13H21N3O3/c1-5-7-11(17)14-10-8-16(6-2)15-12(10)13(18)19-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,17)
InChIKeyADUXCJGGCCNYPE-UHFFFAOYSA-N
XLogP2.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 98291506
propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 135733107
propan-2-yl 4-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404390
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570
propan-2-yl 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404499
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
CID 19404512
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344757

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate (CID 19404584) is propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate is CCCC(=O)Nc1cn(CC)nc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate?
The InChIKey is ADUXCJGGCCNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-7-11(17)14-10-8-16(6-2)15-12(10)13(18)19-9(3)4/h8-9H,5-7H2,1-4H3,(H,14,17).
What are the key properties of propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).