4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide

C12H12ClN3O3S2 — CID 106315632

IUPAC4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCc1sccc1C#CCO
InChIInChI=1S/C12H12ClN3O3S2/c1-16-12(10(13)7-14-16)21(18,19)15-8-11-9(3-2-5-17)4-6-20-11/h4,6-7,15,17H,5,8H2,1H3
InChIKeyURHMYPLHDMZMEU-UHFFFAOYSA-N
MW345.83 g/mol
LogP0.96
Rot. Bonds4

About 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide

4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide (PubChem CID 106315632) has the molecular formula C12H12ClN3O3S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
PubChem CID106315632
Molecular FormulaC12H12ClN3O3S2
Molecular Weight345.83 g/mol
Exact Mass345.00
IUPAC Name4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCc1sccc1C#CCO
InChIInChI=1S/C12H12ClN3O3S2/c1-16-12(10(13)7-14-16)21(18,19)15-8-11-9(3-2-5-17)4-6-20-11/h4,6-7,15,17H,5,8H2,1H3
InChIKeyURHMYPLHDMZMEU-UHFFFAOYSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315626
N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide
CID 104710419
4-chloro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315623
4-chloro-N-[(4-hydroxyphenyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150671
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]cyclopentanesulfonamide
CID 105361529
N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106315234
4-[2-[(methylsulfamoylamino)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 114811971
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
N-[(3-bromophenyl)methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114150447
4-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-methylpyrazole-5-sulfonamide
CID 106315502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide (CID 106315632) is 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCc1sccc1C#CCO.
What is the InChIKey of 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide?
The InChIKey is URHMYPLHDMZMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S2/c1-16-12(10(13)7-14-16)21(18,19)15-8-11-9(3-2-5-17)4-6-20-11/h4,6-7,15,17H,5,8H2,1H3.
What are the key properties of 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide?
4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide has a molecular weight of 345.83 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106315632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).