N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide

C16H21FN4OS — CID 49092967

IUPACN-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide
SMILESCN(C)CCn1cc(NC(=O)CCSc2ccccc2F)cn1
InChIInChI=1S/C16H21FN4OS/c1-20(2)8-9-21-12-13(11-18-21)19-16(22)7-10-23-15-6-4-3-5-14(15)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)
InChIKeyPUXRTTRYJJPYOM-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.70
Rot. Bonds8

About N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide

N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 49092967) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide
PubChem CID49092967
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide
SMILESCN(C)CCn1cc(NC(=O)CCSc2ccccc2F)cn1
InChIInChI=1S/C16H21FN4OS/c1-20(2)8-9-21-12-13(11-18-21)19-16(22)7-10-23-15-6-4-3-5-14(15)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)
InChIKeyPUXRTTRYJJPYOM-UHFFFAOYSA-N
XLogP2.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide (CID 49092967) is N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide is CN(C)CCn1cc(NC(=O)CCSc2ccccc2F)cn1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is PUXRTTRYJJPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-20(2)8-9-21-12-13(11-18-21)19-16(22)7-10-23-15-6-4-3-5-14(15)17/h3-6,11-12H,7-10H2,1-2H3,(H,19,22).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide?
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 336.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 49092967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).