ethyl 3-chloro-1-propylpyrazole-5-carboxylate

C9H13ClN2O2 — CID 139809067

IUPACethyl 3-chloro-1-propylpyrazole-5-carboxylate
SMILESCCCn1nc(Cl)cc1C(=O)OCC
InChIInChI=1S/C9H13ClN2O2/c1-3-5-12-7(6-8(10)11-12)9(13)14-4-2/h6H,3-5H2,1-2H3
InChIKeyZBVNSFGVZWABJB-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.12
Rot. Bonds4

About ethyl 3-chloro-1-propylpyrazole-5-carboxylate

ethyl 3-chloro-1-propylpyrazole-5-carboxylate (PubChem CID 139809067) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is ethyl 3-chloro-1-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1-propylpyrazole-5-carboxylate
PubChem CID139809067
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Nameethyl 3-chloro-1-propylpyrazole-5-carboxylate
SMILESCCCn1nc(Cl)cc1C(=O)OCC
InChIInChI=1S/C9H13ClN2O2/c1-3-5-12-7(6-8(10)11-12)9(13)14-4-2/h6H,3-5H2,1-2H3
InChIKeyZBVNSFGVZWABJB-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-chloro-1-propylpyrazole-5-carboxylate (CID 139809067) is ethyl 3-chloro-1-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-chloro-1-propylpyrazole-5-carboxylate is CCCn1nc(Cl)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-chloro-1-propylpyrazole-5-carboxylate?
The InChIKey is ZBVNSFGVZWABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-5-12-7(6-8(10)11-12)9(13)14-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-chloro-1-propylpyrazole-5-carboxylate?
ethyl 3-chloro-1-propylpyrazole-5-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-1-propylpyrazole-5-carboxylate is sourced from PubChem (CID 139809067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).