3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide

C16H22N4O2S — CID 110405080

IUPAC3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-12-16(13(2)19-18-12)23(21,22)17-11-14-5-7-15(8-6-14)20-9-3-4-10-20/h5-8,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyGBTZGRWJEHYEBA-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.11
Rot. Bonds5

About 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 110405080) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
PubChem CID110405080
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-12-16(13(2)19-18-12)23(21,22)17-11-14-5-7-15(8-6-14)20-9-3-4-10-20/h5-8,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyGBTZGRWJEHYEBA-UHFFFAOYSA-N
XLogP2.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107232097
3,5-dimethyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1H-pyrazole-4-sulfonamide
CID 110405040
3,5-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]-1H-pyrazol-4-amine
CID 43547187
N-[5-(azepan-1-yl)-2-pyridinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113031132
N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62533973
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43589440
3,5-dimethyl-N-[4-(3-methylpiperidin-1-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985603
N-[(2-ethylphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64696182
3,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61285702
3,5-dimethyl-N-(2-piperidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 61018075
3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 82872630
3,5-dimethyl-N-(1-phenylpiperidin-4-yl)-1H-pyrazole-4-sulfonamide
CID 110735903

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide (CID 110405080) is 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is GBTZGRWJEHYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-16(13(2)19-18-12)23(21,22)17-11-14-5-7-15(8-6-14)20-9-3-4-10-20/h5-8,17H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 334.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 110405080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).