4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid

C13H21N3O3 — CID 60827421

IUPAC4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCc1c(C(=O)N(CCCC(=O)O)C(C)C)cnn1C
InChIInChI=1S/C13H21N3O3/c1-9(2)16(7-5-6-12(17)18)13(19)11-8-14-15(4)10(11)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyMMEPLSPIUFGINK-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.44
Rot. Bonds6

About 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid

4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 60827421) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID60827421
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCc1c(C(=O)N(CCCC(=O)O)C(C)C)cnn1C
InChIInChI=1S/C13H21N3O3/c1-9(2)16(7-5-6-12(17)18)13(19)11-8-14-15(4)10(11)3/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyMMEPLSPIUFGINK-UHFFFAOYSA-N
XLogP1.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid (CID 60827421) is 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid is Cc1c(C(=O)N(CCCC(=O)O)C(C)C)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is MMEPLSPIUFGINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)16(7-5-6-12(17)18)13(19)11-8-14-15(4)10(11)3/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60827421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).