1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine

C8H9N5O3 — CID 103080032

IUPAC1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccon2)n1
InChIInChI=1S/C8H9N5O3/c1-12-5-7(13(14)15)8(10-12)9-4-6-2-3-16-11-6/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyDCBWNLBPWZPOHA-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.93
Rot. Bonds4

About 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine

1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine (PubChem CID 103080032) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
PubChem CID103080032
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccon2)n1
InChIInChI=1S/C8H9N5O3/c1-12-5-7(13(14)15)8(10-12)9-4-6-2-3-16-11-6/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyDCBWNLBPWZPOHA-UHFFFAOYSA-N
XLogP0.93
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.93
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-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
CID 106403084
5-methyl-3-nitro-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
CID 79493627
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923
N-(1,3-benzodioxol-4-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079778
4-nitro-N-(1,2-oxazol-3-ylmethyl)aniline
CID 79492288
1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
CID 103079896
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine (CID 103080032) is 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCc2ccon2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine?
The InChIKey is DCBWNLBPWZPOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-12-5-7(13(14)15)8(10-12)9-4-6-2-3-16-11-6/h2-3,5H,4H2,1H3,(H,9,10).
What are the key properties of 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine has a molecular weight of 223.19 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 103080032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).