1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride

C13H11BrCl2N2O2S — CID 82915854

IUPAC1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2S/c14-10-5-1-8(2-6-10)7-18-13(15)12(21(16,19)20)11(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2
InChIKeyKJGFNXCHUVOUIV-UHFFFAOYSA-N
MW410.12 g/mol
LogP4.15
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride

1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride (PubChem CID 82915854) has the molecular formula C13H11BrCl2N2O2S and a molecular weight of 410.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride
PubChem CID82915854
Molecular FormulaC13H11BrCl2N2O2S
Molecular Weight410.12 g/mol
Exact Mass407.91
IUPAC Name1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2S/c14-10-5-1-8(2-6-10)7-18-13(15)12(21(16,19)20)11(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2
InChIKeyKJGFNXCHUVOUIV-UHFFFAOYSA-N
XLogP4.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride (CID 82915854) is 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride?
The InChIKey is KJGFNXCHUVOUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O2S/c14-10-5-1-8(2-6-10)7-18-13(15)12(21(16,19)20)11(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride?
1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride has a molecular weight of 410.12 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82915854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).