3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid

C11H19N3O2 — CID 165490270

IUPAC3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCc1ccn(C(C)C(NC(C)C)C(=O)O)n1
InChIInChI=1S/C11H19N3O2/c1-7(2)12-10(11(15)16)9(4)14-6-5-8(3)13-14/h5-7,9-10,12H,1-4H3,(H,15,16)
InChIKeyMDNHSSCFLXNRSR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.20
Rot. Bonds5

About 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid

3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid (PubChem CID 165490270) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid
PubChem CID165490270
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCc1ccn(C(C)C(NC(C)C)C(=O)O)n1
InChIInChI=1S/C11H19N3O2/c1-7(2)12-10(11(15)16)9(4)14-6-5-8(3)13-14/h5-7,9-10,12H,1-4H3,(H,15,16)
InChIKeyMDNHSSCFLXNRSR-UHFFFAOYSA-N
XLogP1.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid (CID 165490270) is 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid is Cc1ccn(C(C)C(NC(C)C)C(=O)O)n1.
What is the InChIKey of 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is MDNHSSCFLXNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)12-10(11(15)16)9(4)14-6-5-8(3)13-14/h5-7,9-10,12H,1-4H3,(H,15,16).
What are the key properties of 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid?
3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 165490270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).