ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate

C13H23N3O2 — CID 63039754

IUPACethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCn1cc(C)cn1)NC(C)C
InChIInChI=1S/C13H23N3O2/c1-5-18-13(17)12(15-10(2)3)6-7-16-9-11(4)8-14-16/h8-10,12,15H,5-7H2,1-4H3
InChIKeyCKWWUVFHGIANGP-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.51
Rot. Bonds7

About ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate

ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 63039754) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID63039754
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCn1cc(C)cn1)NC(C)C
InChIInChI=1S/C13H23N3O2/c1-5-18-13(17)12(15-10(2)3)6-7-16-9-11(4)8-14-16/h8-10,12,15H,5-7H2,1-4H3
InChIKeyCKWWUVFHGIANGP-UHFFFAOYSA-N
XLogP1.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate (CID 63039754) is ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCn1cc(C)cn1)NC(C)C.
What is the InChIKey of ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is CKWWUVFHGIANGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-18-13(17)12(15-10(2)3)6-7-16-9-11(4)8-14-16/h8-10,12,15H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate?
ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 253.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63039754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).