2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid

C11H16N4O4 — CID 43656323

IUPAC2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)CC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-7-10(15(18)19)11(13(2)12-7)14(6-9(16)17)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,16,17)
InChIKeyCNCWCJGDOSZKSI-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.94
Rot. Bonds6

About 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid

2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid (PubChem CID 43656323) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
PubChem CID43656323
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)CC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-7-10(15(18)19)11(13(2)12-7)14(6-9(16)17)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,16,17)
InChIKeyCNCWCJGDOSZKSI-UHFFFAOYSA-N
XLogP0.94
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid (CID 43656323) is 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid is Cc1nn(C)c(N(CC(=O)O)CC2CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid?
The InChIKey is CNCWCJGDOSZKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7-10(15(18)19)11(13(2)12-7)14(6-9(16)17)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid?
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid has a molecular weight of 268.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid is sourced from PubChem (CID 43656323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).