N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C27H24N6O2 — CID 47076292

IUPACN-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1ccccc1-c1cc(NC(=O)CCn2nnc3ccccc3c2=O)n(Cc2ccccc2)n1
InChIInChI=1S/C27H24N6O2/c1-19-9-5-6-12-21(19)24-17-25(33(30-24)18-20-10-3-2-4-11-20)28-26(34)15-16-32-27(35)22-13-7-8-14-23(22)29-31-32/h2-14,17H,15-16,18H2,1H3,(H,28,34)
InChIKeyPLESGYBFAMTXOE-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.04
Rot. Bonds7

About N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 47076292) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID47076292
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC NameN-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1ccccc1-c1cc(NC(=O)CCn2nnc3ccccc3c2=O)n(Cc2ccccc2)n1
InChIInChI=1S/C27H24N6O2/c1-19-9-5-6-12-21(19)24-17-25(33(30-24)18-20-10-3-2-4-11-20)28-26(34)15-16-32-27(35)22-13-7-8-14-23(22)29-31-32/h2-14,17H,15-16,18H2,1H3,(H,28,34)
InChIKeyPLESGYBFAMTXOE-UHFFFAOYSA-N
XLogP4.04
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 24589541
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 39576535
4-amino-N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-methoxybutanamide;hydrochloride
CID 120587927
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47047461
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(1-benzylpiperidin-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38548825
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 134044071
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 47076292) is N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is Cc1ccccc1-c1cc(NC(=O)CCn2nnc3ccccc3c2=O)n(Cc2ccccc2)n1.
What is the InChIKey of N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is PLESGYBFAMTXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-19-9-5-6-12-21(19)24-17-25(33(30-24)18-20-10-3-2-4-11-20)28-26(34)15-16-32-27(35)22-13-7-8-14-23(22)29-31-32/h2-14,17H,15-16,18H2,1H3,(H,28,34).
What are the key properties of N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 464.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-3-(2-methylphenyl)pyrazol-5-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 47076292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).