N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide

C10H17BrClN3O2S — CID 114172595

IUPACN-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H17BrClN3O2S/c1-8(2)15(6-4-5-11)18(16,17)10-9(12)7-13-14(10)3/h7-8H,4-6H2,1-3H3
InChIKeyDFGYLNRKXGKQKX-UHFFFAOYSA-N
MW358.69 g/mol
LogP2.26
Rot. Bonds6

About N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide

N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide (PubChem CID 114172595) has the molecular formula C10H17BrClN3O2S and a molecular weight of 358.69 g/mol. Its IUPAC name is N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
PubChem CID114172595
Molecular FormulaC10H17BrClN3O2S
Molecular Weight358.69 g/mol
Exact Mass356.99
IUPAC NameN-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H17BrClN3O2S/c1-8(2)15(6-4-5-11)18(16,17)10-9(12)7-13-14(10)3/h7-8H,4-6H2,1-3H3
InChIKeyDFGYLNRKXGKQKX-UHFFFAOYSA-N
XLogP2.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106316010
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172631
4-chloro-N-(5-hydroxypentyl)-N,1-dimethylpyrazole-5-sulfonamide
CID 106150868
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 106139180
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide
CID 106316187
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316126
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316226
4-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrazole-5-sulfonamide
CID 106150631
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 106314518
N-[3-(bromomethyl)pentan-3-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316050
N-(2-amino-1-cyclopropylethyl)-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
CID 106315477

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide?
The IUPAC name of N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide (CID 114172595) is N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide?
The canonical SMILES for N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide is CC(C)N(CCCBr)S(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide?
The InChIKey is DFGYLNRKXGKQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrClN3O2S/c1-8(2)15(6-4-5-11)18(16,17)10-9(12)7-13-14(10)3/h7-8H,4-6H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide?
N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide has a molecular weight of 358.69 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide is sourced from PubChem (CID 114172595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).