1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine

C12H17N5O3 — CID 106373800

IUPAC1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCc1cnc(CNc2c([N+](=O)[O-])c(C(C)C)nn2C)o1
InChIInChI=1S/C12H17N5O3/c1-7(2)10-11(17(18)19)12(16(4)15-10)14-6-9-13-5-8(3)20-9/h5,7,14H,6H2,1-4H3
InChIKeyYROQJAYRLYUQFX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.36
Rot. Bonds5

About 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine

1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 106373800) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID106373800
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCc1cnc(CNc2c([N+](=O)[O-])c(C(C)C)nn2C)o1
InChIInChI=1S/C12H17N5O3/c1-7(2)10-11(17(18)19)12(16(4)15-10)14-6-9-13-5-8(3)20-9/h5,7,14H,6H2,1-4H3
InChIKeyYROQJAYRLYUQFX-UHFFFAOYSA-N
XLogP2.36
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106388861
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017042
1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
CID 66018784
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
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
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 106373800) is 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine is Cc1cnc(CNc2c([N+](=O)[O-])c(C(C)C)nn2C)o1.
What is the InChIKey of 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is YROQJAYRLYUQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7(2)10-11(17(18)19)12(16(4)15-10)14-6-9-13-5-8(3)20-9/h5,7,14H,6H2,1-4H3.
What are the key properties of 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine?
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 279.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 106373800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).