1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide

C8H12N4O3 — CID 163336271

IUPAC1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N(C)C)n1
InChIInChI=1S/C8H12N4O3/c1-4-11-5-6(12(14)15)7(9-11)8(13)10(2)3/h5H,4H2,1-3H3
InChIKeyPTFDUPLFYSXNGO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.51
Rot. Bonds3

About 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide

1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 163336271) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID163336271
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N(C)C)n1
InChIInChI=1S/C8H12N4O3/c1-4-11-5-6(12(14)15)7(9-11)8(13)10(2)3/h5H,4H2,1-3H3
InChIKeyPTFDUPLFYSXNGO-UHFFFAOYSA-N
XLogP0.51
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 4769771
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 4770786
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19328845
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
CID 155673601
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide (CID 163336271) is 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)N(C)C)n1.
What is the InChIKey of 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PTFDUPLFYSXNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4-11-5-6(12(14)15)7(9-11)8(13)10(2)3/h5H,4H2,1-3H3.
What are the key properties of 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide?
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 212.21 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 163336271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).