2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

C12H19N3O3 — CID 43170846

IUPAC2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h8H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZOYDXBIVOCMDDW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.56
Rot. Bonds5

About 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (PubChem CID 43170846) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
PubChem CID43170846
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h8H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZOYDXBIVOCMDDW-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201632
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-sulfanylethyl)propanamide
CID 177679638
2-methyl-N-(2-sulfanylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 177679807
N-(2-oxo-3-piperidinyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 47478485
3-[[1-(2-Hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
CID 47614961
N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 49670390
N,N-diethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 53528011
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 70780718
N-(1-cyclopropyl-3-hydroxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71847165
2-[5-Ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 144505222
2-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 75372632
(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 97215070

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (CID 43170846) is 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is Cc1nn(C)c(C)c1CCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is ZOYDXBIVOCMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h8H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 43170846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).