2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid

C11H16N4O6 — CID 66014095

IUPAC2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
SMILESCCCc1nn(C)c(N(CC(=O)O)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O6/c1-3-4-7-10(15(20)21)11(13(2)12-7)14(5-8(16)17)6-9(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBNAKRGVPSDYNTR-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.26
Rot. Bonds8

About 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid

2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid (PubChem CID 66014095) has the molecular formula C11H16N4O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
PubChem CID66014095
Molecular FormulaC11H16N4O6
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
SMILESCCCc1nn(C)c(N(CC(=O)O)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O6/c1-3-4-7-10(15(20)21)11(13(2)12-7)14(5-8(16)17)6-9(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBNAKRGVPSDYNTR-UHFFFAOYSA-N
XLogP0.26
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid (CID 66014095) is 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid is CCCc1nn(C)c(N(CC(=O)O)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid?
The InChIKey is BNAKRGVPSDYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6/c1-3-4-7-10(15(20)21)11(13(2)12-7)14(5-8(16)17)6-9(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid?
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid is sourced from PubChem (CID 66014095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).