2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid

C10H10N6O4 — CID 115288537

IUPAC2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
SMILESCn1cc(C(Nc2ncc([N+](=O)[O-])cn2)C(=O)O)cn1
InChIInChI=1S/C10H10N6O4/c1-15-5-6(2-13-15)8(9(17)18)14-10-11-3-7(4-12-10)16(19)20/h2-5,8H,1H3,(H,17,18)(H,11,12,14)
InChIKeyJHEWRLUCLRAJTF-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.36
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid

2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid (PubChem CID 115288537) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
PubChem CID115288537
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
SMILESCn1cc(C(Nc2ncc([N+](=O)[O-])cn2)C(=O)O)cn1
InChIInChI=1S/C10H10N6O4/c1-15-5-6(2-13-15)8(9(17)18)14-10-11-3-7(4-12-10)16(19)20/h2-5,8H,1H3,(H,17,18)(H,11,12,14)
InChIKeyJHEWRLUCLRAJTF-UHFFFAOYSA-N
XLogP0.36
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 83268749
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
CID 122050395
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279571
2-[(4-chlorophenyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288364
2-(2-methoxyanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 54890874
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid (CID 115288537) is 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid is Cn1cc(C(Nc2ncc([N+](=O)[O-])cn2)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid?
The InChIKey is JHEWRLUCLRAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c1-15-5-6(2-13-15)8(9(17)18)14-10-11-3-7(4-12-10)16(19)20/h2-5,8H,1H3,(H,17,18)(H,11,12,14).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid?
2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid has a molecular weight of 278.23 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid is sourced from PubChem (CID 115288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).