3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

C13H22N4O3 — CID 107464100

IUPAC3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCCc1nn(C)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H22N4O3/c1-5-10-11(8-16(4)15-10)14-13(20)17(9(2)3)7-6-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyOAVZQPXYKVJZRJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.70
Rot. Bonds6

About 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 107464100) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID107464100
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCCc1nn(C)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H22N4O3/c1-5-10-11(8-16(4)15-10)14-13(20)17(9(2)3)7-6-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyOAVZQPXYKVJZRJ-UHFFFAOYSA-N
XLogP1.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-methylamino]butanoic acid
CID 107464104
3-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl-methylamino]propanoic acid
CID 107462282
3-[(1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61198142
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methylbutanamide
CID 107463141
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbutanamide
CID 107463044
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107464409
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
4-[(1-methylpyrazol-3-yl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61205269
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methylsulfonylbutanamide
CID 103951288
3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102810859
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methoxypropanamide
CID 107463127

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (CID 107464100) is 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is CCc1nn(C)cc1NC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is OAVZQPXYKVJZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-10-11(8-16(4)15-10)14-13(20)17(9(2)3)7-6-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 107464100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).