(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide

C21H28ClN3O5S — CID 67188736

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](C[C@H]2CCCO2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O5S/c1-21(2,27)13-25-9-8-19(24-25)23-20(26)16(12-15-5-4-10-30-15)14-6-7-18(17(22)11-14)31(3,28)29/h6-9,11,15-16,27H,4-5,10,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyHSAIWRSTNBSRSE-HZPDHXFCSA-N
MW469.99 g/mol
LogP3.00
Rot. Bonds8

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide (PubChem CID 67188736) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
PubChem CID67188736
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](C[C@H]2CCCO2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C21H28ClN3O5S/c1-21(2,27)13-25-9-8-19(24-25)23-20(26)16(12-15-5-4-10-30-15)14-6-7-18(17(22)11-14)31(3,28)29/h6-9,11,15-16,27H,4-5,10,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyHSAIWRSTNBSRSE-HZPDHXFCSA-N
XLogP3.00
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 74346209
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2,3-dihydroxy-3-methylbutyl)pyrazol-3-yl]propanamide
CID 67189504
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methyl-2-triethylsilyloxypropyl)pyrazol-3-yl]propanamide
CID 67189816
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190636
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190634
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
CID 67191233
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 67190733
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide (CID 67188736) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)[C@H](C[C@H]2CCCO2)c2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide?
The InChIKey is HSAIWRSTNBSRSE-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28ClN3O5S/c1-21(2,27)13-25-9-8-19(24-25)23-20(26)16(12-15-5-4-10-30-15)14-6-7-18(17(22)11-14)31(3,28)29/h6-9,11,15-16,27H,4-5,10,12-13H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide has a molecular weight of 469.99 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide is sourced from PubChem (CID 67188736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).