4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide

C8H13N5O3 — CID 103079719

IUPAC4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
SMILESCn1cc([N+](=O)[O-])c(NCCCC(N)=O)n1
InChIInChI=1S/C8H13N5O3/c1-12-5-6(13(15)16)8(11-12)10-4-2-3-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,10,11)
InChIKeyUZMIOTIWHXYTHO-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.01
Rot. Bonds6

About 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide

4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide (PubChem CID 103079719) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
PubChem CID103079719
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
SMILESCn1cc([N+](=O)[O-])c(NCCCC(N)=O)n1
InChIInChI=1S/C8H13N5O3/c1-12-5-6(13(15)16)8(11-12)10-4-2-3-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,10,11)
InChIKeyUZMIOTIWHXYTHO-UHFFFAOYSA-N
XLogP0.01
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitropyrazol-3-yl)amino]acetamide
CID 103079637
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
2-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethoxy]acetamide
CID 106239305
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
5-[(4-amino-1-methylpyrazol-3-yl)amino]pentanamide
CID 106234066
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 103080085
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide?
The IUPAC name of 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide (CID 103079719) is 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide.
What is the SMILES notation for 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide?
The canonical SMILES for 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide is Cn1cc([N+](=O)[O-])c(NCCCC(N)=O)n1.
What is the InChIKey of 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide?
The InChIKey is UZMIOTIWHXYTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-12-5-6(13(15)16)8(11-12)10-4-2-3-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,10,11).
What are the key properties of 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide?
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide has a molecular weight of 227.22 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide is sourced from PubChem (CID 103079719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).