ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

C12H17IN4O3 — CID 19279180

IUPACethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)cc2I)CC1
InChIInChI=1S/C12H17IN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3
InChIKeyKBHWBWZEGWURAX-UHFFFAOYSA-N
MW392.20 g/mol
LogP0.94
Rot. Bonds2

About ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 19279180) has the molecular formula C12H17IN4O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID19279180
Molecular FormulaC12H17IN4O3
Molecular Weight392.20 g/mol
Exact Mass392.03
IUPAC Nameethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)cc2I)CC1
InChIInChI=1S/C12H17IN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3
InChIKeyKBHWBWZEGWURAX-UHFFFAOYSA-N
XLogP0.94
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279135
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 903263
(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 903337
[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 126838407
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
4-(4-ethylpiperazine-1-carbonyl)-1-methylpyrazole-3-carboxylic acid
CID 19624067
ethyl 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19279489
N-ethyl-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262123
ethyl 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (CID 19279180) is ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(C)cc2I)CC1.
What is the InChIKey of ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is KBHWBWZEGWURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 392.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 19279180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).