5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole

C25H25N5O — CID 5021333

IUPAC5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole
SMILESCC(C)(C)c1cnnn1-c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)24-17-26-28-30(24)20-13-11-18(12-14-20)21-16-22(23-10-7-15-31-23)29(27-21)19-8-5-4-6-9-19/h4-15,17,22H,16H2,1-3H3
InChIKeyGJURUUGVNDPSBR-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.51
Rot. Bonds4

About 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole

5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole (PubChem CID 5021333) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole.

Molecular Properties

Compound Name5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole
PubChem CID5021333
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole
SMILESCC(C)(C)c1cnnn1-c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)24-17-26-28-30(24)20-13-11-18(12-14-20)21-16-22(23-10-7-15-31-23)29(27-21)19-8-5-4-6-9-19/h4-15,17,22H,16H2,1-3H3
InChIKeyGJURUUGVNDPSBR-UHFFFAOYSA-N
XLogP5.51
TPSA59.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
3-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 5115349
(3R)-3-(furan-2-yl)-5-[(E)-2-(furan-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 898950
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661995
4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide
CID 21142498
6-chloro-2-[3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3426398
5-(furan-2-yl)-3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 171349522
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
5-[5-[(E)-2-(4-chlorophenyl)ethenyl]furan-2-yl]-3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazole
CID 14870885
2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 8900434
2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 8900436
4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 86807981

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole?
The IUPAC name of 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole (CID 5021333) is 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole.
What is the SMILES notation for 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole?
The canonical SMILES for 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole is CC(C)(C)c1cnnn1-c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1.
What is the InChIKey of 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole?
The InChIKey is GJURUUGVNDPSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-25(2,3)24-17-26-28-30(24)20-13-11-18(12-14-20)21-16-22(23-10-7-15-31-23)29(27-21)19-8-5-4-6-9-19/h4-15,17,22H,16H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole?
5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole has a molecular weight of 411.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole is sourced from PubChem (CID 5021333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).