3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid

C26H26N6O2 — CID 23393665

IUPAC3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1ccc(-c2nc3c(-n4cccn4)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C26H26N6O2/c1-16-6-9-19(25(33)34)15-20(16)14-17-7-10-18(11-8-17)23-28-24-21(31-13-5-12-27-31)22(26(2,3)4)29-32(24)30-23/h5-13,15,29H,14H2,1-4H3,(H,33,34)
InChIKeyXQBPMTCPBAEMHI-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.81
Rot. Bonds5

About 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid

3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid (PubChem CID 23393665) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid
PubChem CID23393665
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1ccc(-c2nc3c(-n4cccn4)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C26H26N6O2/c1-16-6-9-19(25(33)34)15-20(16)14-17-7-10-18(11-8-17)23-28-24-21(31-13-5-12-27-31)22(26(2,3)4)29-32(24)30-23/h5-13,15,29H,14H2,1-4H3,(H,33,34)
InChIKeyXQBPMTCPBAEMHI-UHFFFAOYSA-N
XLogP4.81
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid (CID 23393665) is 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Cc1ccc(-c2nc3c(-n4cccn4)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid?
The InChIKey is XQBPMTCPBAEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16-6-9-19(25(33)34)15-20(16)14-17-7-10-18(11-8-17)23-28-24-21(31-13-5-12-27-31)22(26(2,3)4)29-32(24)30-23/h5-13,15,29H,14H2,1-4H3,(H,33,34).
What are the key properties of 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid?
3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-tert-butyl-7-pyrazol-1-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-4-methylbenzoic acid is sourced from PubChem (CID 23393665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).