1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride

C8H11ClN4O3 — CID 155673601

IUPAC1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
SMILESCN(C)CCn1cc([N+](=O)[O-])c(C(=O)Cl)n1
InChIInChI=1S/C8H11ClN4O3/c1-11(2)3-4-12-5-6(13(15)16)7(10-12)8(9)14/h5H,3-4H2,1-2H3
InChIKeyZVPHXCPRLRGWHX-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.73
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride

1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride (PubChem CID 155673601) has the molecular formula C8H11ClN4O3 and a molecular weight of 246.65 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
PubChem CID155673601
Molecular FormulaC8H11ClN4O3
Molecular Weight246.65 g/mol
Exact Mass246.05
IUPAC Name1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
SMILESCN(C)CCn1cc([N+](=O)[O-])c(C(=O)Cl)n1
InChIInChI=1S/C8H11ClN4O3/c1-11(2)3-4-12-5-6(13(15)16)7(10-12)8(9)14/h5H,3-4H2,1-2H3
InChIKeyZVPHXCPRLRGWHX-UHFFFAOYSA-N
XLogP0.73
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 70116191
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride (CID 155673601) is 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride is CN(C)CCn1cc([N+](=O)[O-])c(C(=O)Cl)n1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride?
The InChIKey is ZVPHXCPRLRGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O3/c1-11(2)3-4-12-5-6(13(15)16)7(10-12)8(9)14/h5H,3-4H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride?
1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride has a molecular weight of 246.65 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride is sourced from PubChem (CID 155673601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).