3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid

C14H18N4O3 — CID 64671878

IUPAC3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1ncc(C(=O)NC(C)(C)CC(=O)O)c1-n1cccc1
InChIInChI=1S/C14H18N4O3/c1-14(2,8-11(19)20)16-12(21)10-9-15-17(3)13(10)18-6-4-5-7-18/h4-7,9H,8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyGYCLBTPTJVVYOL-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.19
Rot. Bonds5

About 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid

3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 64671878) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID64671878
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1ncc(C(=O)NC(C)(C)CC(=O)O)c1-n1cccc1
InChIInChI=1S/C14H18N4O3/c1-14(2,8-11(19)20)16-12(21)10-9-15-17(3)13(10)18-6-4-5-7-18/h4-7,9H,8H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyGYCLBTPTJVVYOL-UHFFFAOYSA-N
XLogP1.19
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid (CID 64671878) is 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid is Cn1ncc(C(=O)NC(C)(C)CC(=O)O)c1-n1cccc1.
What is the InChIKey of 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is GYCLBTPTJVVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(2,8-11(19)20)16-12(21)10-9-15-17(3)13(10)18-6-4-5-7-18/h4-7,9H,8H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid?
3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 64671878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).