ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate

C16H19ClN2O2 — CID 63278765

IUPACethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2/c1-3-5-15-14(16(20)21-4-2)10-18-19(15)11-12-6-8-13(17)9-7-12/h6-10H,3-5,11H2,1-2H3
InChIKeyBEJGMURAWLMCPU-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.71
Rot. Bonds6

About ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate (PubChem CID 63278765) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
PubChem CID63278765
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2/c1-3-5-15-14(16(20)21-4-2)10-18-19(15)11-12-6-8-13(17)9-7-12/h6-10H,3-5,11H2,1-2H3
InChIKeyBEJGMURAWLMCPU-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-propylpyrazole
CID 66436656
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
CID 23655881
ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate
CID 63276371
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate (CID 63278765) is ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate is CCCc1c(C(=O)OCC)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate?
The InChIKey is BEJGMURAWLMCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-5-15-14(16(20)21-4-2)10-18-19(15)11-12-6-8-13(17)9-7-12/h6-10H,3-5,11H2,1-2H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate is sourced from PubChem (CID 63278765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).