N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C14H16N4O2S — CID 60813276

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C14H16N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-13-7-5-12(6-8-13)4-3-9-15/h5-8,18H,9,15H2,1-2H3,(H,16,17)
InChIKeyPJVRGQDCVYCCKW-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.14
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 60813276) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID60813276
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C14H16N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-13-7-5-12(6-8-13)4-3-9-15/h5-8,18H,9,15H2,1-2H3,(H,16,17)
InChIKeyPJVRGQDCVYCCKW-UHFFFAOYSA-N
XLogP1.14
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754462
N-[4-(2-aminoethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754608
N-(4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28785562
3,5-dimethyl-N-[4-[(4-methylphenyl)methylamino]phenyl]-1H-pyrazole-4-sulfonamide
CID 112982208
N-[4-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43417190
3,5-dimethyl-N-[4-(pentylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985276
3,5-dimethyl-N-[4-(3-methylbutylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985171
N-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 26952341
N-[4-(3,4-dimethylanilino)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112986378
4-(3-aminoprop-1-ynyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 60822064
N-[4-(1H-imidazol-2-yl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110726587
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 60813276) is N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C#CCN)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is PJVRGQDCVYCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-13-7-5-12(6-8-13)4-3-9-15/h5-8,18H,9,15H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 304.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60813276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).