methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

C10H17N3O2 — CID 104953289

IUPACmethyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCCC(NC(C)c1cn[nH]c1)C(=O)OC
InChIInChI=1S/C10H17N3O2/c1-4-9(10(14)15-3)13-7(2)8-5-11-12-6-8/h5-7,9,13H,4H2,1-3H3,(H,11,12)
InChIKeyMCKCXSJFRVBBPP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.01
Rot. Bonds5

About methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (PubChem CID 104953289) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
PubChem CID104953289
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCCC(NC(C)c1cn[nH]c1)C(=O)OC
InChIInChI=1S/C10H17N3O2/c1-4-9(10(14)15-3)13-7(2)8-5-11-12-6-8/h5-7,9,13H,4H2,1-3H3,(H,11,12)
InChIKeyMCKCXSJFRVBBPP-UHFFFAOYSA-N
XLogP1.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
N-[1-(1H-pyrazol-4-yl)ethyl]butan-2-amine
CID 103905105
3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106211094
3-amino-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212688
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
5-amino-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 106212676
1-ethyl-N-[1-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
CID 103856241
2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 113364525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The IUPAC name of methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (CID 104953289) is methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The canonical SMILES for methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is CCC(NC(C)c1cn[nH]c1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The InChIKey is MCKCXSJFRVBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-9(10(14)15-3)13-7(2)8-5-11-12-6-8/h5-7,9,13H,4H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate has a molecular weight of 211.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is sourced from PubChem (CID 104953289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).