4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid

C27H25N7O3 — CID 15958080

IUPAC4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H25N7O3/c35-27(36)20-8-6-17(7-9-20)16-37-21-12-10-18(11-13-21)22-14-28-26-23(25-30-32-33-31-25)15-29-34(26)24(22)19-4-2-1-3-5-19/h6-15,19H,1-5,16H2,(H,35,36)(H,30,31,32,33)
InChIKeyKNIPEGYGJZUGKY-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.90
Rot. Bonds7

About 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid

4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid (PubChem CID 15958080) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
PubChem CID15958080
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H25N7O3/c35-27(36)20-8-6-17(7-9-20)16-37-21-12-10-18(11-13-21)22-14-28-26-23(25-30-32-33-31-25)15-29-34(26)24(22)19-4-2-1-3-5-19/h6-15,19H,1-5,16H2,(H,35,36)(H,30,31,32,33)
InChIKeyKNIPEGYGJZUGKY-UHFFFAOYSA-N
XLogP4.90
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid (CID 15958080) is 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid?
The InChIKey is KNIPEGYGJZUGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c35-27(36)20-8-6-17(7-9-20)16-37-21-12-10-18(11-13-21)22-14-28-26-23(25-30-32-33-31-25)15-29-34(26)24(22)19-4-2-1-3-5-19/h6-15,19H,1-5,16H2,(H,35,36)(H,30,31,32,33).
What are the key properties of 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid?
4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 15958080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).