N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine

C7H9ClN4O2 — CID 3091772

IUPACN-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
SMILESCC(C)=Nn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C7H9ClN4O2/c1-4(2)9-11-5(3)6(8)7(10-11)12(13)14/h1-3H3
InChIKeyMACAXQYMLUBANC-UHFFFAOYSA-N
MW216.63 g/mol
LogP2.00
Rot. Bonds2

About N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine

N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine (PubChem CID 3091772) has the molecular formula C7H9ClN4O2 and a molecular weight of 216.63 g/mol. Its IUPAC name is N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine.

Molecular Properties

Compound NameN-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
PubChem CID3091772
Molecular FormulaC7H9ClN4O2
Molecular Weight216.63 g/mol
Exact Mass216.04
IUPAC NameN-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
SMILESCC(C)=Nn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C7H9ClN4O2/c1-4(2)9-11-5(3)6(8)7(10-11)12(13)14/h1-3H3
InChIKeyMACAXQYMLUBANC-UHFFFAOYSA-N
XLogP2.00
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid
CID 91555605
4,5-dichloro-2-[(2E)-2-hydroxyiminopropyl]-6-nitropyridazin-3-one
CID 14842399
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19529470
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19531250
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 879108
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 173444688
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531246
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine?
The IUPAC name of N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine (CID 3091772) is N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine.
What is the SMILES notation for N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine?
The canonical SMILES for N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine is CC(C)=Nn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine?
The InChIKey is MACAXQYMLUBANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2/c1-4(2)9-11-5(3)6(8)7(10-11)12(13)14/h1-3H3.
What are the key properties of N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine?
N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine has a molecular weight of 216.63 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine is sourced from PubChem (CID 3091772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).