1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole

C20H21N5 — CID 3828337

IUPAC1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole
SMILESCCC(c1c(C)nn(-c2ccccc2)c1C)n1nnc2ccccc21
InChIInChI=1S/C20H21N5/c1-4-18(25-19-13-9-8-12-17(19)21-23-25)20-14(2)22-24(15(20)3)16-10-6-5-7-11-16/h5-13,18H,4H2,1-3H3
InChIKeyQAEVSXDHEXMVNR-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.23
Rot. Bonds4

About 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole

1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole (PubChem CID 3828337) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole
PubChem CID3828337
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole
SMILESCCC(c1c(C)nn(-c2ccccc2)c1C)n1nnc2ccccc21
InChIInChI=1S/C20H21N5/c1-4-18(25-19-13-9-8-12-17(19)21-23-25)20-14(2)22-24(15(20)3)16-10-6-5-7-11-16/h5-13,18H,4H2,1-3H3
InChIKeyQAEVSXDHEXMVNR-UHFFFAOYSA-N
XLogP4.23
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluoroethanamine
CID 115039542
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220349
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
5-[1-(benzotriazol-1-yl)propyl]-3-methylpyridin-2-amine
CID 3639923
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
benzotriazol-1-yl-(4-methyl-1-phenylpyrazol-3-yl)methanol
CID 4588945

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole?
The IUPAC name of 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole (CID 3828337) is 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole.
What is the SMILES notation for 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole?
The canonical SMILES for 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole is CCC(c1c(C)nn(-c2ccccc2)c1C)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole?
The InChIKey is QAEVSXDHEXMVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-4-18(25-19-13-9-8-12-17(19)21-23-25)20-14(2)22-24(15(20)3)16-10-6-5-7-11-16/h5-13,18H,4H2,1-3H3.
What are the key properties of 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole?
1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole has a molecular weight of 331.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole is sourced from PubChem (CID 3828337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).