3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide

C10H17N5O3 — CID 66018957

IUPAC3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
SMILESCC(C)c1nn(C)c(NCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-6(2)8-9(15(17)18)10(14(3)13-8)12-5-4-7(11)16/h6,12H,4-5H2,1-3H3,(H2,11,16)
InChIKeyOWNKPQRSUMESMQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.74
Rot. Bonds6

About 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide (PubChem CID 66018957) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
PubChem CID66018957
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
SMILESCC(C)c1nn(C)c(NCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-6(2)8-9(15(17)18)10(14(3)13-8)12-5-4-7(11)16/h6,12H,4-5H2,1-3H3,(H2,11,16)
InChIKeyOWNKPQRSUMESMQ-UHFFFAOYSA-N
XLogP0.74
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
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

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338856
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 103153761
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide?
The IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide (CID 66018957) is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide.
What is the SMILES notation for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide?
The canonical SMILES for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide is CC(C)c1nn(C)c(NCCC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide?
The InChIKey is OWNKPQRSUMESMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(2)8-9(15(17)18)10(14(3)13-8)12-5-4-7(11)16/h6,12H,4-5H2,1-3H3,(H2,11,16).
What are the key properties of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide?
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide has a molecular weight of 255.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide is sourced from PubChem (CID 66018957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).