N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide

C23H27N3OS — CID 55371620

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1SC(C)C
InChIInChI=1S/C23H27N3OS/c1-16(2)28-22-14-10-9-13-20(22)23(27)25(5)15-21-17(3)24-26(18(21)4)19-11-7-6-8-12-19/h6-14,16H,15H2,1-5H3
InChIKeyHAFATZGHHOQSIB-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.26
Rot. Bonds6

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide (PubChem CID 55371620) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
PubChem CID55371620
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1SC(C)C
InChIInChI=1S/C23H27N3OS/c1-16(2)28-22-14-10-9-13-20(22)23(27)25(5)15-21-17(3)24-26(18(21)4)19-11-7-6-8-12-19/h6-14,16H,15H2,1-5H3
InChIKeyHAFATZGHHOQSIB-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 33214740
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 51331839
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylimidazole-4-carboxamide
CID 9462410
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-pyrrol-1-ylbenzamide
CID 17395620
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 51187625
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9206070
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide (CID 55371620) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1SC(C)C.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide?
The InChIKey is HAFATZGHHOQSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16(2)28-22-14-10-9-13-20(22)23(27)25(5)15-21-17(3)24-26(18(21)4)19-11-7-6-8-12-19/h6-14,16H,15H2,1-5H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide has a molecular weight of 393.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 55371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).