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

C12H15FN4O2S — CID 43580854

IUPACN-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(F)c1CN
InChIInChI=1S/C12H15FN4O2S/c1-7-12(8(2)16-15-7)20(18,19)17-11-5-3-4-10(13)9(11)6-14/h3-5,17H,6,14H2,1-2H3,(H,15,16)
InChIKeyBQZUNYUEBBBMPE-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.43
Rot. Bonds4

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

N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 43580854) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID43580854
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC NameN-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(F)c1CN
InChIInChI=1S/C12H15FN4O2S/c1-7-12(8(2)16-15-7)20(18,19)17-11-5-3-4-10(13)9(11)6-14/h3-5,17H,6,14H2,1-2H3,(H,15,16)
InChIKeyBQZUNYUEBBBMPE-UHFFFAOYSA-N
XLogP1.43
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 43580854) is N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(F)c1CN.
What is the InChIKey of N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is BQZUNYUEBBBMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-7-12(8(2)16-15-7)20(18,19)17-11-5-3-4-10(13)9(11)6-14/h3-5,17H,6,14H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-3-fluorophenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 43580854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).