ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate

C14H14ClFN2O3 — CID 167213466

IUPACethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2=C(F)CCC=C2)c(Cl)c1C=O
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(20)12-10(8-19)13(15)18(17-12)7-9-5-3-4-6-11(9)16/h3,5,8H,2,4,6-7H2,1H3
InChIKeyTZNAPXORSSLVHM-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate

ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate (PubChem CID 167213466) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate
PubChem CID167213466
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Nameethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2=C(F)CCC=C2)c(Cl)c1C=O
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(20)12-10(8-19)13(15)18(17-12)7-9-5-3-4-6-11(9)16/h3,5,8H,2,4,6-7H2,1H3
InChIKeyTZNAPXORSSLVHM-UHFFFAOYSA-N
XLogP3.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate (CID 167213466) is ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC2=C(F)CCC=C2)c(Cl)c1C=O.
What is the InChIKey of ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate?
The InChIKey is TZNAPXORSSLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-2-21-14(20)12-10(8-19)13(15)18(17-12)7-9-5-3-4-6-11(9)16/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate?
ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate has a molecular weight of 312.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-formylpyrazole-3-carboxylate is sourced from PubChem (CID 167213466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).