2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide

C28H26ClN7O2 — CID 171770201

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnn(C3CCCCO3)c2)nc1
InChIInChI=1S/C28H26ClN7O2/c29-22-7-5-6-20(14-22)17-34(27(37)19-35-26-9-2-1-8-25(26)32-33-35)23-11-12-24(30-16-23)21-15-31-36(18-21)28-10-3-4-13-38-28/h1-2,5-9,11-12,14-16,18,28H,3-4,10,13,17,19H2
InChIKeyYJTCGOSANVIYLE-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.28
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide (PubChem CID 171770201) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
PubChem CID171770201
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnn(C3CCCCO3)c2)nc1
InChIInChI=1S/C28H26ClN7O2/c29-22-7-5-6-20(14-22)17-34(27(37)19-35-26-9-2-1-8-25(26)32-33-35)23-11-12-24(30-16-23)21-15-31-36(18-21)28-10-3-4-13-38-28/h1-2,5-9,11-12,14-16,18,28H,3-4,10,13,17,19H2
InChIKeyYJTCGOSANVIYLE-UHFFFAOYSA-N
XLogP5.28
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide (CID 171770201) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide is O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnn(C3CCCCO3)c2)nc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?
The InChIKey is YJTCGOSANVIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c29-22-7-5-6-20(14-22)17-34(27(37)19-35-26-9-2-1-8-25(26)32-33-35)23-11-12-24(30-16-23)21-15-31-36(18-21)28-10-3-4-13-38-28/h1-2,5-9,11-12,14-16,18,28H,3-4,10,13,17,19H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide has a molecular weight of 528.02 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 171770201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).