1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole

C29H25N5 — CID 26791506

IUPAC1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole
SMILESCc1ccc([C@@H]2N(c3ccccc3)N=C(c3ccccc3)[C@]2(C)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H25N5/c1-21-17-19-23(20-18-21)28-29(2,34-26-16-10-9-15-25(26)30-32-34)27(22-11-5-3-6-12-22)31-33(28)24-13-7-4-8-14-24/h3-20,28H,1-2H3/t28-,29-/m0/s1
InChIKeyRMXGMQSNQKDXGM-VMPREFPWSA-N
MW443.55 g/mol
LogP6.12
Rot. Bonds4

About 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole

1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole (PubChem CID 26791506) has the molecular formula C29H25N5 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole
PubChem CID26791506
Molecular FormulaC29H25N5
Molecular Weight443.55 g/mol
Exact Mass443.21
IUPAC Name1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole
SMILESCc1ccc([C@@H]2N(c3ccccc3)N=C(c3ccccc3)[C@]2(C)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H25N5/c1-21-17-19-23(20-18-21)28-29(2,34-26-16-10-9-15-25(26)30-32-34)27(22-11-5-3-6-12-22)31-33(28)24-13-7-4-8-14-24/h3-20,28H,1-2H3/t28-,29-/m0/s1
InChIKeyRMXGMQSNQKDXGM-VMPREFPWSA-N
XLogP6.12
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole?
The IUPAC name of 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole (CID 26791506) is 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole.
What is the SMILES notation for 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole?
The canonical SMILES for 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole is Cc1ccc([C@@H]2N(c3ccccc3)N=C(c3ccccc3)[C@]2(C)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole?
The InChIKey is RMXGMQSNQKDXGM-VMPREFPWSA-N. The full InChI is InChI=1S/C29H25N5/c1-21-17-19-23(20-18-21)28-29(2,34-26-16-10-9-15-25(26)30-32-34)27(22-11-5-3-6-12-22)31-33(28)24-13-7-4-8-14-24/h3-20,28H,1-2H3/t28-,29-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole?
1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole has a molecular weight of 443.55 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-methyl-3-(4-methylphenyl)-2,5-diphenyl-3H-pyrazol-4-yl]benzotriazole is sourced from PubChem (CID 26791506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).