N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C24H22N4O4S — CID 21008509

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H22N4O4S/c29-23(20-13-21(15-8-9-15)28(27-20)18-10-11-33(30,31)14-18)25-17-5-3-4-16(12-17)24-26-19-6-1-2-7-22(19)32-24/h1-7,12-13,15,18H,8-11,14H2,(H,25,29)
InChIKeyPJFTZTGQHXHRAV-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.18
Rot. Bonds5

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 21008509) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID21008509
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H22N4O4S/c29-23(20-13-21(15-8-9-15)28(27-20)18-10-11-33(30,31)14-18)25-17-5-3-4-16(12-17)24-26-19-6-1-2-7-22(19)32-24/h1-7,12-13,15,18H,8-11,14H2,(H,25,29)
InChIKeyPJFTZTGQHXHRAV-UHFFFAOYSA-N
XLogP4.18
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42342018
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131944662
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 21008509) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is PJFTZTGQHXHRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c29-23(20-13-21(15-8-9-15)28(27-20)18-10-11-33(30,31)14-18)25-17-5-3-4-16(12-17)24-26-19-6-1-2-7-22(19)32-24/h1-7,12-13,15,18H,8-11,14H2,(H,25,29).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 21008509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).