N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide

C16H26N4O3S — CID 86946345

IUPACN-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide
SMILESCc1nn(Cc2ncc(C(C)C)o2)c(C)c1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-10(2)13-8-17-14(23-13)9-20-12(4)15(11(3)18-20)24(21,22)19-16(5,6)7/h8,10,19H,9H2,1-7H3
InChIKeyPZHDGDGTQHDEKE-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.74
Rot. Bonds5

About N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide

N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide (PubChem CID 86946345) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide
PubChem CID86946345
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide
SMILESCc1nn(Cc2ncc(C(C)C)o2)c(C)c1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-10(2)13-8-17-14(23-13)9-20-12(4)15(11(3)18-20)24(21,22)19-16(5,6)7/h8,10,19H,9H2,1-7H3
InChIKeyPZHDGDGTQHDEKE-UHFFFAOYSA-N
XLogP2.74
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide (CID 86946345) is N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide is Cc1nn(Cc2ncc(C(C)C)o2)c(C)c1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide?
The InChIKey is PZHDGDGTQHDEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-10(2)13-8-17-14(23-13)9-20-12(4)15(11(3)18-20)24(21,22)19-16(5,6)7/h8,10,19H,9H2,1-7H3.
What are the key properties of N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide?
N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide has a molecular weight of 354.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,5-dimethyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 86946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).