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

C27H25N3O3 — CID 134808158

IUPAC3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(C(=O)O)c1)CCC2
InChIInChI=1S/C27H25N3O3/c1-19-25(23-13-5-6-14-24(23)33-22-11-3-2-4-12-22)26-29(15-8-16-30(26)28-19)18-20-9-7-10-21(17-20)27(31)32/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,31,32)
InChIKeyOXPYELOOGMQSBJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.76
Rot. Bonds6

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

3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 134808158) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID134808158
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(C(=O)O)c1)CCC2
InChIInChI=1S/C27H25N3O3/c1-19-25(23-13-5-6-14-24(23)33-22-11-3-2-4-12-22)26-29(15-8-16-30(26)28-19)18-20-9-7-10-21(17-20)27(31)32/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,31,32)
InChIKeyOXPYELOOGMQSBJ-UHFFFAOYSA-N
XLogP5.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 134806775
(E)-3-methyl-1-(4-phenoxybenzyl)-6-styryl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 91938061
3-Methyl-1-[(4-phenoxyphenyl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 118414934
1-[[4-(4-Fluorophenoxy)phenyl]methyl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 118424720
4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
CID 134805778
2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 134805838
2-[4-[(2-methoxyphenyl)methyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 134806484
2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134807136
3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134807340
3,6-Dimethyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 118414922
6-(4-Fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 118424708
3-Methyl-1-[(4-phenoxyphenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 129012570

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (CID 134808158) is 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(C(=O)O)c1)CCC2.
What is the InChIKey of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is OXPYELOOGMQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-25(23-13-5-6-14-24(23)33-22-11-3-2-4-12-22)26-29(15-8-16-30(26)28-19)18-20-9-7-10-21(17-20)27(31)32/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,31,32).
What are the key properties of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 439.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 134808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).