2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C21H28ClN3O4S — CID 15451761

IUPAC2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC1CCCN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C(C)(C)C)c3=O)c2Cl)C1
InChIInChI=1S/C21H28ClN3O4S/c1-13-7-6-10-24(12-13)18-16(30(5,28)29)9-8-14(17(18)22)19(26)15-11-23-25(20(15)27)21(2,3)4/h8-9,11,13,23H,6-7,10,12H2,1-5H3
InChIKeyUCHFPPYSFNNWIG-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.46
Rot. Bonds4

About 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 15451761) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID15451761
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC1CCCN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C(C)(C)C)c3=O)c2Cl)C1
InChIInChI=1S/C21H28ClN3O4S/c1-13-7-6-10-24(12-13)18-16(30(5,28)29)9-8-14(17(18)22)19(26)15-11-23-25(20(15)27)21(2,3)4/h8-9,11,13,23H,6-7,10,12H2,1-5H3
InChIKeyUCHFPPYSFNNWIG-UHFFFAOYSA-N
XLogP3.46
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 15451761) is 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CC1CCCN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C(C)(C)C)c3=O)c2Cl)C1.
What is the InChIKey of 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is UCHFPPYSFNNWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-13-7-6-10-24(12-13)18-16(30(5,28)29)9-8-14(17(18)22)19(26)15-11-23-25(20(15)27)21(2,3)4/h8-9,11,13,23H,6-7,10,12H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 453.99 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15451761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).