3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid

C12H19N3O3 — CID 103790605

IUPAC3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1nn(C)cc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-8(2)15(6-5-11(16)17)12(18)10-7-14(4)13-9(10)3/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyFETNREOFPWFAIP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.05
Rot. Bonds5

About 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid

3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 103790605) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID103790605
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1nn(C)cc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-8(2)15(6-5-11(16)17)12(18)10-7-14(4)13-9(10)3/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyFETNREOFPWFAIP-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid
CID 113286030
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 115991292
3-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 54926881
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
N-(2-hydroxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103747215
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
3-[propan-2-yl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoic acid
CID 60831751
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107464100

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid (CID 103790605) is 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid is Cc1nn(C)cc1C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is FETNREOFPWFAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)15(6-5-11(16)17)12(18)10-7-14(4)13-9(10)3/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 103790605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).