4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide

C12H14F2N4O2S — CID 106065157

IUPAC4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCc2cc(F)ccc2F)c1CN
InChIInChI=1S/C12H14F2N4O2S/c1-7-10(5-15)12(18-17-7)21(19,20)16-6-8-4-9(13)2-3-11(8)14/h2-4,16H,5-6,15H2,1H3,(H,17,18)
InChIKeyONVXZUHPPYXHRK-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.93
Rot. Bonds5

About 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide

4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide (PubChem CID 106065157) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
PubChem CID106065157
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCc2cc(F)ccc2F)c1CN
InChIInChI=1S/C12H14F2N4O2S/c1-7-10(5-15)12(18-17-7)21(19,20)16-6-8-4-9(13)2-3-11(8)14/h2-4,16H,5-6,15H2,1H3,(H,17,18)
InChIKeyONVXZUHPPYXHRK-UHFFFAOYSA-N
XLogP0.93
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
CID 106055543
3-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106055214
4-(aminomethyl)-5-methyl-N-(pyridazin-3-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106089524
4-(aminomethyl)-N-(1H-imidazol-5-ylmethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 114141590
5-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-1H-pyrrole-3-sulfonamide
CID 106065156
4-(aminomethyl)-N-(cyclopentylmethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106026981
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
N-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61300828
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
N-[(2,5-difluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 63373518
4-(aminomethyl)-N-(2-methoxy-2-methylpropyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 114142092
4-(aminomethyl)-5-methyl-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106078610

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide (CID 106065157) is 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NCc2cc(F)ccc2F)c1CN.
What is the InChIKey of 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide?
The InChIKey is ONVXZUHPPYXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-7-10(5-15)12(18-17-7)21(19,20)16-6-8-4-9(13)2-3-11(8)14/h2-4,16H,5-6,15H2,1H3,(H,17,18).
What are the key properties of 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide?
4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide has a molecular weight of 316.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).