ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate

C14H14ClN3O2 — CID 129096210

IUPACethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(c3ccc(Cl)nc3)CC2)c1
InChIInChI=1S/C14H14ClN3O2/c1-2-20-13(19)10-7-17-18(9-10)14(5-6-14)11-3-4-12(15)16-8-11/h3-4,7-9H,2,5-6H2,1H3
InChIKeyLBSWLOOWJQQHOW-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.65
Rot. Bonds4

About ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 129096210) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID129096210
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Nameethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(c3ccc(Cl)nc3)CC2)c1
InChIInChI=1S/C14H14ClN3O2/c1-2-20-13(19)10-7-17-18(9-10)14(5-6-14)11-3-4-12(15)16-8-11/h3-4,7-9H,2,5-6H2,1H3
InChIKeyLBSWLOOWJQQHOW-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate (CID 129096210) is ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2(c3ccc(Cl)nc3)CC2)c1.
What is the InChIKey of ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is LBSWLOOWJQQHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-20-13(19)10-7-17-18(9-10)14(5-6-14)11-3-4-12(15)16-8-11/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 291.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129096210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).