ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate

C16H17BrN2O2 — CID 63276371

IUPACethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)14-9-18-19(15(14)12-5-6-12)10-11-3-7-13(17)8-4-11/h3-4,7-9,12H,2,5-6,10H2,1H3
InChIKeyHHBVATUSKYQUCW-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.75
Rot. Bonds5

About ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate (PubChem CID 63276371) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate
PubChem CID63276371
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)14-9-18-19(15(14)12-5-6-12)10-11-3-7-13(17)8-4-11/h3-4,7-9,12H,2,5-6,10H2,1H3
InChIKeyHHBVATUSKYQUCW-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate (CID 63276371) is ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(Br)cc2)c1C1CC1.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate?
The InChIKey is HHBVATUSKYQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-16(20)14-9-18-19(15(14)12-5-6-12)10-11-3-7-13(17)8-4-11/h3-4,7-9,12H,2,5-6,10H2,1H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate has a molecular weight of 349.23 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate is sourced from PubChem (CID 63276371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).