methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate

C9H10BrN3O4 — CID 171561475

IUPACmethyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C/C=C/CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c1-17-9(14)8-7(13(15)16)6-12(11-8)5-3-2-4-10/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyJBHRZJNLPZBJDP-NSCUHMNNSA-N
MW304.10 g/mol
LogP1.53
Rot. Bonds5

About methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate

methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate (PubChem CID 171561475) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate
PubChem CID171561475
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Namemethyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C/C=C/CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c1-17-9(14)8-7(13(15)16)6-12(11-8)5-3-2-4-10/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyJBHRZJNLPZBJDP-NSCUHMNNSA-N
XLogP1.53
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
CID 50896784
methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
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
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
CID 19289925
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate (CID 171561475) is methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate is COC(=O)c1nn(C/C=C/CBr)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate?
The InChIKey is JBHRZJNLPZBJDP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c1-17-9(14)8-7(13(15)16)6-12(11-8)5-3-2-4-10/h2-3,6H,4-5H2,1H3/b3-2+.
What are the key properties of methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate?
methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate has a molecular weight of 304.10 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 171561475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).