4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one

C21H23FN4O3S — CID 46832870

IUPAC4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H23FN4O3S/c1-15-18(13-16-7-3-4-8-19(16)22)21(27)26(24-15)20-10-9-17(14-23-20)30(28,29)25-11-5-2-6-12-25/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3
InChIKeyHTPHVRADCYFYJX-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.77
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one

4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one (PubChem CID 46832870) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
PubChem CID46832870
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H23FN4O3S/c1-15-18(13-16-7-3-4-8-19(16)22)21(27)26(24-15)20-10-9-17(14-23-20)30(28,29)25-11-5-2-6-12-25/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3
InChIKeyHTPHVRADCYFYJX-UHFFFAOYSA-N
XLogP2.77
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one (CID 46832870) is 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is HTPHVRADCYFYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-15-18(13-16-7-3-4-8-19(16)22)21(27)26(24-15)20-10-9-17(14-23-20)30(28,29)25-11-5-2-6-12-25/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 430.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 46832870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).