(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C14H17N3O3S — CID 94024990

IUPAC(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESC[C@H](C(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C14H17N3O3S/c1-11(21(2,19)20)14(18)15-8-12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3,(H,15,18)/t11-/m1/s1
InChIKeySXYUZPCDMSZLNA-LLVKDONJSA-N
MW307.38 g/mol
LogP0.92
Rot. Bonds5

About (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 94024990) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID94024990
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESC[C@H](C(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C14H17N3O3S/c1-11(21(2,19)20)14(18)15-8-12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3,(H,15,18)/t11-/m1/s1
InChIKeySXYUZPCDMSZLNA-LLVKDONJSA-N
XLogP0.92
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119699560
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2-[(1-phenylpyrazol-4-yl)methylamino]-N-propylpropanamide
CID 43225383
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
(2S)-2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-phenylsulfanylacetamide
CID 26213367
1-[2-(benzenesulfonyl)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 87038386
3-(ethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 62838193
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 94024990) is (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is C[C@H](C(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is SXYUZPCDMSZLNA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-11(21(2,19)20)14(18)15-8-12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3,(H,15,18)/t11-/m1/s1.
What are the key properties of (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 307.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 94024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).