4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C16H29N3O2 — CID 64705630

IUPAC4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCc1c(C)nn(C(C)CC(C)(NC(C)C)C(=O)O)c1C
InChIInChI=1S/C16H29N3O2/c1-8-14-12(5)18-19(13(14)6)11(4)9-16(7,15(20)21)17-10(2)3/h10-11,17H,8-9H2,1-7H3,(H,20,21)
InChIKeyXQBSRFMUUREANS-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.85
Rot. Bonds7

About 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64705630) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64705630
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCc1c(C)nn(C(C)CC(C)(NC(C)C)C(=O)O)c1C
InChIInChI=1S/C16H29N3O2/c1-8-14-12(5)18-19(13(14)6)11(4)9-16(7,15(20)21)17-10(2)3/h10-11,17H,8-9H2,1-7H3,(H,20,21)
InChIKeyXQBSRFMUUREANS-UHFFFAOYSA-N
XLogP2.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64705630) is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CCc1c(C)nn(C(C)CC(C)(NC(C)C)C(=O)O)c1C.
What is the InChIKey of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is XQBSRFMUUREANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-8-14-12(5)18-19(13(14)6)11(4)9-16(7,15(20)21)17-10(2)3/h10-11,17H,8-9H2,1-7H3,(H,20,21).
What are the key properties of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 295.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64705630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).