3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid

C15H25N3O3 — CID 119190641

IUPAC3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C15H25N3O3/c1-10(2)9-18(7-6-13(19)20)14(21)11-8-12(17-16-11)15(3,4)5/h8,10H,6-7,9H2,1-5H3,(H,16,17)(H,19,20)
InChIKeyYHSMNHRBLCWRAD-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.28
Rot. Bonds6

About 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190641) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID119190641
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C15H25N3O3/c1-10(2)9-18(7-6-13(19)20)14(21)11-8-12(17-16-11)15(3,4)5/h8,10H,6-7,9H2,1-5H3,(H,16,17)(H,19,20)
InChIKeyYHSMNHRBLCWRAD-UHFFFAOYSA-N
XLogP2.28
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Kdm5A-IN-1
CID 119081409
US10022354, Example 152
CID 121279737
N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
CID 129606887
US10022354, Example 151
CID 132054530
US10022354, Example 123
CID 121279532
US10022354, Example 168
CID 132070206
US10022354, Example 27
CID 121279544
2-methyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]propanamide
CID 137634783
US10022354, Example 224
CID 121279421
US10022354, Example 225
CID 121279422
US10022354, Example 124
CID 121279533
US10022354, Example 125
CID 121279534

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 119190641) is 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is YHSMNHRBLCWRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)9-18(7-6-13(19)20)14(21)11-8-12(17-16-11)15(3,4)5/h8,10H,6-7,9H2,1-5H3,(H,16,17)(H,19,20).
What are the key properties of 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).