N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C20H17ClN6O2 — CID 86968568

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN6O2/c21-15-5-7-16(8-6-15)27-13-14(12-23-27)11-22-19(28)9-10-26-20(29)17-3-1-2-4-18(17)24-25-26/h1-8,12-13H,9-11H2,(H,22,28)
InChIKeyXTFMBFJTRVVLDT-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.34
Rot. Bonds6

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 86968568) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID86968568
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN6O2/c21-15-5-7-16(8-6-15)27-13-14(12-23-27)11-22-19(28)9-10-26-20(29)17-3-1-2-4-18(17)24-25-26/h1-8,12-13H,9-11H2,(H,22,28)
InChIKeyXTFMBFJTRVVLDT-UHFFFAOYSA-N
XLogP2.34
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
CID 86968573
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 39576535
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34807259
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 86968568) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is O=C(CCn1nnc2ccccc2c1=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is XTFMBFJTRVVLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-15-5-7-16(8-6-15)27-13-14(12-23-27)11-22-19(28)9-10-26-20(29)17-3-1-2-4-18(17)24-25-26/h1-8,12-13H,9-11H2,(H,22,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 408.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 86968568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).