N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide

C17H18N4O4S — CID 57422276

IUPACN-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide
SMILESCc1noc(C)c1Cn1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C17H18N4O4S/c1-11-16(12(2)25-20-11)10-21-9-14(8-18-21)19-17(22)13-5-4-6-15(7-13)26(3,23)24/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyNTCKXGXRJMICJJ-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.19
Rot. Bonds5

About N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide (PubChem CID 57422276) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide
PubChem CID57422276
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide
SMILESCc1noc(C)c1Cn1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C17H18N4O4S/c1-11-16(12(2)25-20-11)10-21-9-14(8-18-21)19-17(22)13-5-4-6-15(7-13)26(3,23)24/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyNTCKXGXRJMICJJ-UHFFFAOYSA-N
XLogP2.19
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 57422266
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 57944900
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-phenylbutanamide
CID 57944991
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 57422275
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-2-phenylpropanamide
CID 25206165
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-phenylcyclopropanecarboxamide
CID 57422269
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-3-phenylbutanamide
CID 57422270
(E)-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-phenylprop-2-enamide
CID 57422273
3-chloro-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 57422308
3-[1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfinylphenyl)methyl]imidazolidine-2,4-dione
CID 57944906
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-phenylbutanamide
CID 57944932
(S)-N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-2-phenylpropanamide
CID 57944946

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide (CID 57422276) is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide is Cc1noc(C)c1Cn1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide?
The InChIKey is NTCKXGXRJMICJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-11-16(12(2)25-20-11)10-21-9-14(8-18-21)19-17(22)13-5-4-6-15(7-13)26(3,23)24/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide?
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide has a molecular weight of 374.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 57422276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).