ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate

C12H21N3O2 — CID 55144911

IUPACethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
SMILESCCOC(=O)C(CCn1cccn1)NC(C)C
InChIInChI=1S/C12H21N3O2/c1-4-17-12(16)11(14-10(2)3)6-9-15-8-5-7-13-15/h5,7-8,10-11,14H,4,6,9H2,1-3H3
InChIKeyOZLWSJYXSZKSTP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.20
Rot. Bonds7

About ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate

ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate (PubChem CID 55144911) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
PubChem CID55144911
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
SMILESCCOC(=O)C(CCn1cccn1)NC(C)C
InChIInChI=1S/C12H21N3O2/c1-4-17-12(16)11(14-10(2)3)6-9-15-8-5-7-13-15/h5,7-8,10-11,14H,4,6,9H2,1-3H3
InChIKeyOZLWSJYXSZKSTP-UHFFFAOYSA-N
XLogP1.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 63040313
ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039754
2-(propylamino)-4-pyrazol-1-ylbutanamide
CID 63039561
ethyl 4-(3,5-diethylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 82699023
ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
CID 114270845
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
CID 63055477
(2S)-2-amino-3-methyl-N-(2-pyrazol-1-ylethyl)pentanamide
CID 61460950
(2R)-N-methyl-2-(4-pyrazol-1-ylbutan-2-ylamino)propanamide
CID 103952287
methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039554
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
(2S)-2-(4-pyrazol-1-ylbutan-2-ylamino)propan-1-ol
CID 103952125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The IUPAC name of ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate (CID 55144911) is ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate.
What is the SMILES notation for ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The canonical SMILES for ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate is CCOC(=O)C(CCn1cccn1)NC(C)C.
What is the InChIKey of ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The InChIKey is OZLWSJYXSZKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-17-12(16)11(14-10(2)3)6-9-15-8-5-7-13-15/h5,7-8,10-11,14H,4,6,9H2,1-3H3.
What are the key properties of ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate has a molecular weight of 239.32 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate is sourced from PubChem (CID 55144911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).