4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

C14H18BrN5O3S2 — CID 71705123

IUPAC4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)s3)[nH]n2)CC1
InChIInChI=1S/C14H18BrN5O3S2/c1-18(2)25(22,23)20-7-5-19(6-8-20)14(21)11-9-10(16-17-11)12-3-4-13(15)24-12/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyBIZFDWPNKGHOOS-UHFFFAOYSA-N
MW448.37 g/mol
LogP1.46
Rot. Bonds4

About 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 71705123) has the molecular formula C14H18BrN5O3S2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID71705123
Molecular FormulaC14H18BrN5O3S2
Molecular Weight448.37 g/mol
Exact Mass447.00
IUPAC Name4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)s3)[nH]n2)CC1
InChIInChI=1S/C14H18BrN5O3S2/c1-18(2)25(22,23)20-7-5-19(6-8-20)14(21)11-9-10(16-17-11)12-3-4-13(15)24-12/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyBIZFDWPNKGHOOS-UHFFFAOYSA-N
XLogP1.46
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 71705123) is 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)s3)[nH]n2)CC1.
What is the InChIKey of 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is BIZFDWPNKGHOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O3S2/c1-18(2)25(22,23)20-7-5-19(6-8-20)14(21)11-9-10(16-17-11)12-3-4-13(15)24-12/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 448.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 71705123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).