1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid

C24H18F2N4O4 — CID 142949218

IUPAC1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(O)n4cc(C(=O)O)c5ccccc54)c3n2)cc1
InChIInChI=1S/C24H18F2N4O4/c1-34-14-8-6-13(7-9-14)18-10-20(21(25)26)30-22(28-18)16(11-27-30)23(31)29-12-17(24(32)33)15-4-2-3-5-19(15)29/h2-12,21,23,31H,1H3,(H,32,33)
InChIKeyVSWUQTBQZAUADP-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.53
Rot. Bonds6

About 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid

1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid (PubChem CID 142949218) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid
PubChem CID142949218
Molecular FormulaC24H18F2N4O4
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(O)n4cc(C(=O)O)c5ccccc54)c3n2)cc1
InChIInChI=1S/C24H18F2N4O4/c1-34-14-8-6-13(7-9-14)18-10-20(21(25)26)30-22(28-18)16(11-27-30)23(31)29-12-17(24(32)33)15-4-2-3-5-19(15)29/h2-12,21,23,31H,1H3,(H,32,33)
InChIKeyVSWUQTBQZAUADP-UHFFFAOYSA-N
XLogP4.53
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17382177
N-benzyl-7-(difluoromethyl)-5-(4-methoxyphenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4230006
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 1094047
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995519
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 20980008
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1094056
7-(difluoromethyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969823
N-(1-benzyl-1,2,4-triazol-3-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17021852
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995539
N-(4-cyanophenyl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995522
7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020409
7-(difluoromethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3567865

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid?
The IUPAC name of 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid (CID 142949218) is 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid is COc1ccc(-c2cc(C(F)F)n3ncc(C(O)n4cc(C(=O)O)c5ccccc54)c3n2)cc1.
What is the InChIKey of 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid?
The InChIKey is VSWUQTBQZAUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c1-34-14-8-6-13(7-9-14)18-10-20(21(25)26)30-22(28-18)16(11-27-30)23(31)29-12-17(24(32)33)15-4-2-3-5-19(15)29/h2-12,21,23,31H,1H3,(H,32,33).
What are the key properties of 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid?
1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-hydroxymethyl]indole-3-carboxylic acid is sourced from PubChem (CID 142949218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).