ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate

C10H13IN2O2 — CID 153484158

IUPACethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC2)nc1I
InChIInChI=1S/C10H13IN2O2/c1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7/h6-7H,2-5H2,1H3
InChIKeySYHSKXPPWWLVQG-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate

ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate (PubChem CID 153484158) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
PubChem CID153484158
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Nameethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC2)nc1I
InChIInChI=1S/C10H13IN2O2/c1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7/h6-7H,2-5H2,1H3
InChIKeySYHSKXPPWWLVQG-UHFFFAOYSA-N
XLogP2.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate (CID 153484158) is ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate is CCOC(=O)c1cn(CC2CC2)nc1I.
What is the InChIKey of ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate?
The InChIKey is SYHSKXPPWWLVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate?
ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate has a molecular weight of 320.13 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate is sourced from PubChem (CID 153484158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).