N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide

C29H20N4O2 — CID 139231615

IUPACN-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H20N4O2/c34-28(31-29-30-23-18-10-11-19-24(23)35-29)25-26(20-12-4-1-5-13-20)32-33(22-16-8-3-9-17-22)27(25)21-14-6-2-7-15-21/h1-19H,(H,30,31,34)
InChIKeyDPSNYRKHUKKXHH-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.60
Rot. Bonds5

About N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide

N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide (PubChem CID 139231615) has the molecular formula C29H20N4O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide
PubChem CID139231615
Molecular FormulaC29H20N4O2
Molecular Weight456.51 g/mol
Exact Mass456.16
IUPAC NameN-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H20N4O2/c34-28(31-29-30-23-18-10-11-19-24(23)35-29)25-26(20-12-4-1-5-13-20)32-33(22-16-8-3-9-17-22)27(25)21-14-6-2-7-15-21/h1-19H,(H,30,31,34)
InChIKeyDPSNYRKHUKKXHH-UHFFFAOYSA-N
XLogP6.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide
CID 139231633
(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 15197844
(4-methoxyphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 10884492
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549
N-(1,3-benzoxazol-2-yl)-5-chlorothiophene-2-carboxamide
CID 112528149
N-(1,3-benzoxazol-2-yl)-3-methylthiophene-2-carboxamide
CID 112528150
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
N-(1,3-benzoxazol-2-yl)-3-benzyl-2-oxo-1H-imidazole-4-carboxamide
CID 112528155
N-(2,3-dimethylphenyl)-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473295
N-(3-hydroxyphenyl)-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473579
1-(4-methylphenyl)-5-phenyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3831748

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide (CID 139231615) is N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide is O=C(Nc1nc2ccccc2o1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide?
The InChIKey is DPSNYRKHUKKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O2/c34-28(31-29-30-23-18-10-11-19-24(23)35-29)25-26(20-12-4-1-5-13-20)32-33(22-16-8-3-9-17-22)27(25)21-14-6-2-7-15-21/h1-19H,(H,30,31,34).
What are the key properties of N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide?
N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-1,3,5-triphenylpyrazole-4-carboxamide is sourced from PubChem (CID 139231615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).