(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine

C22H25N3O3S — CID 124943146

IUPAC(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C22H25N3O3S/c1-29(26,27)21-14-23-24-22(21)18-9-7-13-25(16-18)15-17-8-5-6-12-20(17)28-19-10-3-2-4-11-19/h2-6,8,10-12,14,18H,7,9,13,15-16H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyBANNMPFYHCBRGL-SFHVURJKSA-N
MW411.53 g/mol
LogP3.99
Rot. Bonds6

About (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine

(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine (PubChem CID 124943146) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
PubChem CID124943146
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C22H25N3O3S/c1-29(26,27)21-14-23-24-22(21)18-9-7-13-25(16-18)15-17-8-5-6-12-20(17)28-19-10-3-2-4-11-19/h2-6,8,10-12,14,18H,7,9,13,15-16H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyBANNMPFYHCBRGL-SFHVURJKSA-N
XLogP3.99
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 125003717
4-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124951938
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
1-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 110106730
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 125010591
5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 95829700
2-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
CID 110269018
5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124942882
5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244886

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine?
The IUPAC name of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine (CID 124943146) is (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine?
The canonical SMILES for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine is CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2ccccc2Oc2ccccc2)C1.
What is the InChIKey of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine?
The InChIKey is BANNMPFYHCBRGL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29(26,27)21-14-23-24-22(21)18-9-7-13-25(16-18)15-17-8-5-6-12-20(17)28-19-10-3-2-4-11-19/h2-6,8,10-12,14,18H,7,9,13,15-16H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine?
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine has a molecular weight of 411.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine is sourced from PubChem (CID 124943146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).