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

C11H19N3O2 — CID 63040313

IUPACmethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
SMILESCOC(=O)C(CCn1cccn1)NC(C)C
InChIInChI=1S/C11H19N3O2/c1-9(2)13-10(11(15)16-3)5-8-14-7-4-6-12-14/h4,6-7,9-10,13H,5,8H2,1-3H3
InChIKeyQKXGTVMPVZEOPE-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.81
Rot. Bonds6

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

methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate (PubChem CID 63040313) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
PubChem CID63040313
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
SMILESCOC(=O)C(CCn1cccn1)NC(C)C
InChIInChI=1S/C11H19N3O2/c1-9(2)13-10(11(15)16-3)5-8-14-7-4-6-12-14/h4,6-7,9-10,13H,5,8H2,1-3H3
InChIKeyQKXGTVMPVZEOPE-UHFFFAOYSA-N
XLogP0.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 55144911
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039554
2-(propylamino)-4-pyrazol-1-ylbutanamide
CID 63039561
ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039754
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122436278
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
(2R)-N-methyl-2-(4-pyrazol-1-ylbutan-2-ylamino)propanamide
CID 103952287
(2S)-2-amino-3-methyl-N-(2-pyrazol-1-ylethyl)pentanamide
CID 61460950

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate (CID 63040313) is methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate is COC(=O)C(CCn1cccn1)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
The InChIKey is QKXGTVMPVZEOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-9(2)13-10(11(15)16-3)5-8-14-7-4-6-12-14/h4,6-7,9-10,13H,5,8H2,1-3H3.
What are the key properties of methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate?
methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate has a molecular weight of 225.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate is sourced from PubChem (CID 63040313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).