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

C24H27N3O2 — CID 134807346

IUPAC3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1nn2c(c1-c1ccccc1C(C)C)N(Cc1cccc(C(=O)O)c1)CCC2
InChIInChI=1S/C24H27N3O2/c1-16(2)20-10-4-5-11-21(20)22-17(3)25-27-13-7-12-26(23(22)27)15-18-8-6-9-19(14-18)24(28)29/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,28,29)
InChIKeyDQBFAMHNQGGZPF-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.09
Rot. Bonds5

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

3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 134807346) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID134807346
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESCc1nn2c(c1-c1ccccc1C(C)C)N(Cc1cccc(C(=O)O)c1)CCC2
InChIInChI=1S/C24H27N3O2/c1-16(2)20-10-4-5-11-21(20)22-17(3)25-27-13-7-12-26(23(22)27)15-18-8-6-9-19(14-18)24(28)29/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,28,29)
InChIKeyDQBFAMHNQGGZPF-UHFFFAOYSA-N
XLogP5.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (CID 134807346) is 3-[[2-methyl-3-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is Cc1nn2c(c1-c1ccccc1C(C)C)N(Cc1cccc(C(=O)O)c1)CCC2.
What is the InChIKey of 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is DQBFAMHNQGGZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16(2)20-10-4-5-11-21(20)22-17(3)25-27-13-7-12-26(23(22)27)15-18-8-6-9-19(14-18)24(28)29/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,28,29).
What are the key properties of 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 134807346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).