3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid

C14H23N3O3 — CID 122111425

IUPAC3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCn1ncc(C(=O)N(C)CC(C)C(=O)O)c1C
InChIInChI=1S/C14H23N3O3/c1-5-6-7-17-11(3)12(8-15-17)13(18)16(4)9-10(2)14(19)20/h8,10H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyCRCIAJPQOKVCOS-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.78
Rot. Bonds7

About 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid

3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122111425) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID122111425
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCn1ncc(C(=O)N(C)CC(C)C(=O)O)c1C
InChIInChI=1S/C14H23N3O3/c1-5-6-7-17-11(3)12(8-15-17)13(18)16(4)9-10(2)14(19)20/h8,10H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyCRCIAJPQOKVCOS-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 72881553
(2R)-2-methyl-3-[(5-methyl-1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 97283275
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoate
CID 55008401
1-(3-aminopropyl)-N-[3-(dimethylamino)propyl]-N,5-dimethylpyrazole-4-carboxamide
CID 63695465
1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 19477894
2-methyl-3-[methyl-(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510498
2-methyl-3-[methyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
CID 120524365
N-(2-aminoethyl)-5-methyl-1-propylpyrazole-4-carboxamide
CID 19621017
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid
CID 81113615
1-(3-aminopropyl)-N-cyclopropyl-5-methyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 78977040

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid (CID 122111425) is 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid is CCCCn1ncc(C(=O)N(C)CC(C)C(=O)O)c1C.
What is the InChIKey of 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is CRCIAJPQOKVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-6-7-17-11(3)12(8-15-17)13(18)16(4)9-10(2)14(19)20/h8,10H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid?
3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyl-5-methylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).