4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid

C30H31N5O2 — CID 15454636

IUPAC4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc3c(nc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccn2)c1-3
InChIInChI=1S/C30H31N5O2/c1-29(2)14-15-30(3,4)27-26(29)32-22-13-12-21-23(18-8-10-19(11-9-18)28(36)37)34-35(25(21)24(22)33-27)17-20-7-5-6-16-31-20/h5-11,16H,12-15,17H2,1-4H3,(H,36,37)
InChIKeyHBGPASWEIXNABQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.60
Rot. Bonds4

About 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid

4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid (PubChem CID 15454636) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid
PubChem CID15454636
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc3c(nc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccn2)c1-3
InChIInChI=1S/C30H31N5O2/c1-29(2)14-15-30(3,4)27-26(29)32-22-13-12-21-23(18-8-10-19(11-9-18)28(36)37)34-35(25(21)24(22)33-27)17-20-7-5-6-16-31-20/h5-11,16H,12-15,17H2,1-4H3,(H,36,37)
InChIKeyHBGPASWEIXNABQ-UHFFFAOYSA-N
XLogP5.60
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid?
The IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid (CID 15454636) is 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2nc3c(nc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccn2)c1-3.
What is the InChIKey of 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid?
The InChIKey is HBGPASWEIXNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-29(2)14-15-30(3,4)27-26(29)32-22-13-12-21-23(18-8-10-19(11-9-18)28(36)37)34-35(25(21)24(22)33-27)17-20-7-5-6-16-31-20/h5-11,16H,12-15,17H2,1-4H3,(H,36,37).
What are the key properties of 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid?
4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid has a molecular weight of 493.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid is sourced from PubChem (CID 15454636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).