ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate

C10H10IN3O2 — CID 171800467

IUPACethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2(C#N)CC2)c1I
InChIInChI=1S/C10H10IN3O2/c1-2-16-9(15)7-6(11)8(14-13-7)10(5-12)3-4-10/h2-4H2,1H3,(H,13,14)
InChIKeyFFMVDQRQSDDBSZ-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.75
Rot. Bonds3

About ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate

ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate (PubChem CID 171800467) has the molecular formula C10H10IN3O2 and a molecular weight of 331.11 g/mol. Its IUPAC name is ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate
PubChem CID171800467
Molecular FormulaC10H10IN3O2
Molecular Weight331.11 g/mol
Exact Mass330.98
IUPAC Nameethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2(C#N)CC2)c1I
InChIInChI=1S/C10H10IN3O2/c1-2-16-9(15)7-6(11)8(14-13-7)10(5-12)3-4-10/h2-4H2,1H3,(H,13,14)
InChIKeyFFMVDQRQSDDBSZ-UHFFFAOYSA-N
XLogP1.75
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
CID 45120938
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
ethyl 3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 69059429

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate (CID 171800467) is ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2(C#N)CC2)c1I.
What is the InChIKey of ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate?
The InChIKey is FFMVDQRQSDDBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O2/c1-2-16-9(15)7-6(11)8(14-13-7)10(5-12)3-4-10/h2-4H2,1H3,(H,13,14).
What are the key properties of ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate?
ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate has a molecular weight of 331.11 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-cyanocyclopropyl)-4-iodo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 171800467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).