4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid

C22H17FN4O5 — CID 167400831

IUPAC4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4F)nn23)cc1OC
InChIInChI=1S/C22H17FN4O5/c1-31-18-6-4-12(10-19(18)32-2)17-7-8-24-20-11-16(26-27(17)20)21(28)25-15-5-3-13(22(29)30)9-14(15)23/h3-11H,1-2H3,(H,25,28)(H,29,30)
InChIKeyDDMKLRKPUUHDSP-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.50
Rot. Bonds6

About 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid

4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid (PubChem CID 167400831) has the molecular formula C22H17FN4O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid
PubChem CID167400831
Molecular FormulaC22H17FN4O5
Molecular Weight436.40 g/mol
Exact Mass436.12
IUPAC Name4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4F)nn23)cc1OC
InChIInChI=1S/C22H17FN4O5/c1-31-18-6-4-12(10-19(18)32-2)17-7-8-24-20-11-16(26-27(17)20)21(28)25-15-5-3-13(22(29)30)9-14(15)23/h3-11H,1-2H3,(H,25,28)(H,29,30)
InChIKeyDDMKLRKPUUHDSP-UHFFFAOYSA-N
XLogP3.50
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid (CID 167400831) is 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4F)nn23)cc1OC.
What is the InChIKey of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is DDMKLRKPUUHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5/c1-31-18-6-4-12(10-19(18)32-2)17-7-8-24-20-11-16(26-27(17)20)21(28)25-15-5-3-13(22(29)30)9-14(15)23/h3-11H,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid?
4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 436.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 167400831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).