ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate

C9H12IN2O2P — CID 175635479

IUPACethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(PC2CC2)cc1I
InChIInChI=1S/C9H12IN2O2P/c1-2-14-9(13)8-7(10)5-12(11-8)15-6-3-4-6/h5-6,15H,2-4H2,1H3
InChIKeySFQAKSYAYVUYHJ-UHFFFAOYSA-N
MW338.09 g/mol
LogP2.27
Rot. Bonds4

About ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate

ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate (PubChem CID 175635479) has the molecular formula C9H12IN2O2P and a molecular weight of 338.09 g/mol. Its IUPAC name is ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate
PubChem CID175635479
Molecular FormulaC9H12IN2O2P
Molecular Weight338.09 g/mol
Exact Mass337.97
IUPAC Nameethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(PC2CC2)cc1I
InChIInChI=1S/C9H12IN2O2P/c1-2-14-9(13)8-7(10)5-12(11-8)15-6-3-4-6/h5-6,15H,2-4H2,1H3
InChIKeySFQAKSYAYVUYHJ-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate
CID 59857574
ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279180
ethyl 4-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrazole-3-carboxylate
CID 107345022
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate
CID 107345051
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate (CID 175635479) is ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate is CCOC(=O)c1nn(PC2CC2)cc1I.
What is the InChIKey of ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate?
The InChIKey is SFQAKSYAYVUYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN2O2P/c1-2-14-9(13)8-7(10)5-12(11-8)15-6-3-4-6/h5-6,15H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate?
ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate has a molecular weight of 338.09 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropylphosphanyl-4-iodopyrazole-3-carboxylate is sourced from PubChem (CID 175635479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).