N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide

C24H24N4O4S — CID 42342018

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H24N4O4S/c1-15(2)21-13-20(27-28(21)18-11-12-33(30,31)14-18)23(29)25-17-9-7-16(8-10-17)24-26-19-5-3-4-6-22(19)32-24/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeyJPAZWAHNOAJZQS-GOSISDBHSA-N
MW464.55 g/mol
LogP4.43
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 42342018) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID42342018
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H24N4O4S/c1-15(2)21-13-20(27-28(21)18-11-12-33(30,31)14-18)23(29)25-17-9-7-16(8-10-17)24-26-19-5-3-4-6-22(19)32-24/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeyJPAZWAHNOAJZQS-GOSISDBHSA-N
XLogP4.43
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008509
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131944662
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(1-propyl-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 46979905
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide (CID 42342018) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)nn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is JPAZWAHNOAJZQS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15(2)21-13-20(27-28(21)18-11-12-33(30,31)14-18)23(29)25-17-9-7-16(8-10-17)24-26-19-5-3-4-6-22(19)32-24/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 42342018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).