3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

C16H27N3O3 — CID 120516454

IUPAC3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)CC(C)C)cnn1CC(C)C
InChIInChI=1S/C16H27N3O3/c1-11(2)9-18(7-6-15(20)21)16(22)14-8-17-19(13(14)5)10-12(3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,20,21)
InChIKeySTPVIGKRYJRJBK-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.42
Rot. Bonds8

About 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 120516454) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID120516454
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)CC(C)C)cnn1CC(C)C
InChIInChI=1S/C16H27N3O3/c1-11(2)9-18(7-6-15(20)21)16(22)14-8-17-19(13(14)5)10-12(3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,20,21)
InChIKeySTPVIGKRYJRJBK-UHFFFAOYSA-N
XLogP2.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (CID 120516454) is 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is Cc1c(C(=O)N(CCC(=O)O)CC(C)C)cnn1CC(C)C.
What is the InChIKey of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is STPVIGKRYJRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)9-18(7-6-15(20)21)16(22)14-8-17-19(13(14)5)10-12(3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,20,21).
What are the key properties of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 120516454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).