2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

C17H17ClN4O2 — CID 71937984

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCc1cc(C)n(CCOC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)n1
InChIInChI=1S/C17H17ClN4O2/c1-11-9-12(2)22(21-11)7-8-24-17(23)16-10-15(19-20-16)13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyCMHBTDYUSRIMMP-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.40
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 71937984) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID71937984
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCc1cc(C)n(CCOC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)n1
InChIInChI=1S/C17H17ClN4O2/c1-11-9-12(2)22(21-11)7-8-24-17(23)16-10-15(19-20-16)13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyCMHBTDYUSRIMMP-UHFFFAOYSA-N
XLogP3.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (CID 71937984) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is Cc1cc(C)n(CCOC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is CMHBTDYUSRIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-11-9-12(2)22(21-11)7-8-24-17(23)16-10-15(19-20-16)13-3-5-14(18)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 71937984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).