1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole

C23H21N5 — CID 40561213

IUPAC1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole
SMILESCc1ccc([C@H]2[C@@H](n3nnc4ccccc43)C(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C23H21N5/c1-16-12-14-18(15-13-16)22-23(28-20-11-7-6-10-19(20)24-26-28)21(25-27(22)2)17-8-4-3-5-9-17/h3-15,22-23H,1-2H3/t22-,23-/m0/s1
InChIKeyHYHYAYCDKYYAGB-GOTSBHOMSA-N
MW367.46 g/mol
LogP4.37
Rot. Bonds3

About 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole

1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole (PubChem CID 40561213) has the molecular formula C23H21N5 and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole
PubChem CID40561213
Molecular FormulaC23H21N5
Molecular Weight367.46 g/mol
Exact Mass367.18
IUPAC Name1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole
SMILESCc1ccc([C@H]2[C@@H](n3nnc4ccccc43)C(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C23H21N5/c1-16-12-14-18(15-13-16)22-23(28-20-11-7-6-10-19(20)24-26-28)21(25-27(22)2)17-8-4-3-5-9-17/h3-15,22-23H,1-2H3/t22-,23-/m0/s1
InChIKeyHYHYAYCDKYYAGB-GOTSBHOMSA-N
XLogP4.37
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole?
The IUPAC name of 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole (CID 40561213) is 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole.
What is the SMILES notation for 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole?
The canonical SMILES for 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole is Cc1ccc([C@H]2[C@@H](n3nnc4ccccc43)C(c3ccccc3)=NN2C)cc1.
What is the InChIKey of 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole?
The InChIKey is HYHYAYCDKYYAGB-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H21N5/c1-16-12-14-18(15-13-16)22-23(28-20-11-7-6-10-19(20)24-26-28)21(25-27(22)2)17-8-4-3-5-9-17/h3-15,22-23H,1-2H3/t22-,23-/m0/s1.
What are the key properties of 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole?
1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole has a molecular weight of 367.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-2-methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-4-yl]benzotriazole is sourced from PubChem (CID 40561213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).