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

C10H16N4O4 — CID 60828547

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-6(2)13(5-8(15)16)10-9(14(17)18)7(3)11-12(10)4/h6H,5H2,1-4H3,(H,15,16)
InChIKeyXPVUXJZSVPPMKC-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.94
Rot. Bonds5

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

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid (PubChem CID 60828547) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
PubChem CID60828547
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4/c1-6(2)13(5-8(15)16)10-9(14(17)18)7(3)11-12(10)4/h6H,5H2,1-4H3,(H,15,16)
InChIKeyXPVUXJZSVPPMKC-UHFFFAOYSA-N
XLogP0.94
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
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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Related Compounds

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 66016278
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66029632
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 43656323
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
N,1,3-trimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
CID 133276802
methyl 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957493
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-methylethane-1,2-diamine
CID 62686664

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid (CID 60828547) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid is Cc1nn(C)c(N(CC(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid?
The InChIKey is XPVUXJZSVPPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-6(2)13(5-8(15)16)10-9(14(17)18)7(3)11-12(10)4/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60828547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).