4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide

C17H23BrN4O2S — CID 96516886

IUPAC4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide
SMILESCN(C)CCn1cc(NC(=O)CCC[S@](=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C17H23BrN4O2S/c1-21(2)9-10-22-13-15(12-19-22)20-17(23)4-3-11-25(24)16-7-5-14(18)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,20,23)/t25-/m0/s1
InChIKeyNPSZEOSHMLATFR-VWLOTQADSA-N
MW427.37 g/mol
LogP2.73
Rot. Bonds9

About 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide

4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide (PubChem CID 96516886) has the molecular formula C17H23BrN4O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide
PubChem CID96516886
Molecular FormulaC17H23BrN4O2S
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide
SMILESCN(C)CCn1cc(NC(=O)CCC[S@](=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C17H23BrN4O2S/c1-21(2)9-10-22-13-15(12-19-22)20-17(23)4-3-11-25(24)16-7-5-14(18)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,20,23)/t25-/m0/s1
InChIKeyNPSZEOSHMLATFR-VWLOTQADSA-N
XLogP2.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopentanamide
CID 95744328
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-indazol-1-ylpropanamide
CID 95744349
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide
CID 95744217
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 49088156
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(4-methylindazol-1-yl)propanamide
CID 95744356
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(3-methylindazol-1-yl)propanamide
CID 95744353
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 95744231
3,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088730
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]butanamide
CID 47927357
2-(3-bromophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
CID 110279319
8-bromo-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]naphthalene-1-carboxamide
CID 167831048

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide?
The IUPAC name of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide (CID 96516886) is 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide?
The canonical SMILES for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide is CN(C)CCn1cc(NC(=O)CCC[S@](=O)c2ccc(Br)cc2)cn1.
What is the InChIKey of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide?
The InChIKey is NPSZEOSHMLATFR-VWLOTQADSA-N. The full InChI is InChI=1S/C17H23BrN4O2S/c1-21(2)9-10-22-13-15(12-19-22)20-17(23)4-3-11-25(24)16-7-5-14(18)6-8-16/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,20,23)/t25-/m0/s1.
What are the key properties of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide?
4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide has a molecular weight of 427.37 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 96516886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).