(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid

C13H20N4O5 — CID 11266947

IUPAC(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1nn(C)c(C(=O)N[C@H](C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O5/c1-5-6-8-10(17(21)22)11(16(4)15-8)12(18)14-9(7(2)3)13(19)20/h7,9H,5-6H2,1-4H3,(H,14,18)(H,19,20)/t9-/m0/s1
InChIKeyQEODUHWQHATMHS-VIFPVBQESA-N
MW312.33 g/mol
LogP1.12
Rot. Bonds7

About (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 11266947) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
PubChem CID11266947
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1nn(C)c(C(=O)N[C@H](C(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O5/c1-5-6-8-10(17(21)22)11(16(4)15-8)12(18)14-9(7(2)3)13(19)20/h7,9H,5-6H2,1-4H3,(H,14,18)(H,19,20)/t9-/m0/s1
InChIKeyQEODUHWQHATMHS-VIFPVBQESA-N
XLogP1.12
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid (CID 11266947) is (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid is CCCc1nn(C)c(C(=O)N[C@H](C(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is QEODUHWQHATMHS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O5/c1-5-6-8-10(17(21)22)11(16(4)15-8)12(18)14-9(7(2)3)13(19)20/h7,9H,5-6H2,1-4H3,(H,14,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 11266947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).