1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine

C12H16BrN5O2S — CID 102826367

IUPAC1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
SMILESCCCNc1nn(-c2ccc(Br)cn2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H16BrN5O2S/c1-3-6-15-12-10(21(2,19)20)11(14)18(17-12)9-5-4-8(13)7-16-9/h4-5,7H,3,6,14H2,1-2H3,(H,15,17)
InChIKeyKDEPZFSOZBXANX-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.84
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine

1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine (PubChem CID 102826367) has the molecular formula C12H16BrN5O2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
PubChem CID102826367
Molecular FormulaC12H16BrN5O2S
Molecular Weight374.26 g/mol
Exact Mass373.02
IUPAC Name1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
SMILESCCCNc1nn(-c2ccc(Br)cn2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H16BrN5O2S/c1-3-6-15-12-10(21(2,19)20)11(14)18(17-12)9-5-4-8(13)7-16-9/h4-5,7H,3,6,14H2,1-2H3,(H,15,17)
InChIKeyKDEPZFSOZBXANX-UHFFFAOYSA-N
XLogP1.84
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine (CID 102826367) is 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine is CCCNc1nn(-c2ccc(Br)cn2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The InChIKey is KDEPZFSOZBXANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2S/c1-3-6-15-12-10(21(2,19)20)11(14)18(17-12)9-5-4-8(13)7-16-9/h4-5,7H,3,6,14H2,1-2H3,(H,15,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine has a molecular weight of 374.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine is sourced from PubChem (CID 102826367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).