ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate

C19H18ClN3O2 — CID 57404395

IUPACethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCCC#N
InChIInChI=1S/C19H18ClN3O2/c1-3-25-19(24)17-16(11-6-4-5-7-12-21)18(23(2)22-17)14-9-8-10-15(20)13-14/h8-10,13H,3-5,7H2,1-2H3
InChIKeySHAJCCYFKLDEHQ-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.96
Rot. Bonds5

About ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate (PubChem CID 57404395) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate
PubChem CID57404395
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Nameethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCCC#N
InChIInChI=1S/C19H18ClN3O2/c1-3-25-19(24)17-16(11-6-4-5-7-12-21)18(23(2)22-17)14-9-8-10-15(20)13-14/h8-10,13H,3-5,7H2,1-2H3
InChIKeySHAJCCYFKLDEHQ-UHFFFAOYSA-N
XLogP3.96
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate (CID 57404395) is ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCCC#N.
What is the InChIKey of ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is SHAJCCYFKLDEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-3-25-19(24)17-16(11-6-4-5-7-12-21)18(23(2)22-17)14-9-8-10-15(20)13-14/h8-10,13H,3-5,7H2,1-2H3.
What are the key properties of ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 355.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)-4-(5-cyanopent-1-ynyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 57404395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).