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

C22H18N4O5 — CID 163264033

IUPAC4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C22H18N4O5/c1-30-18-8-5-14(11-19(18)31-2)17-9-10-23-20-12-16(25-26(17)20)21(27)24-15-6-3-13(4-7-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29)
InChIKeyFOGKCXRMQKIHNF-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.36
Rot. Bonds6

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

4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid (PubChem CID 163264033) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
PubChem CID163264033
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C22H18N4O5/c1-30-18-8-5-14(11-19(18)31-2)17-9-10-23-20-12-16(25-26(17)20)21(27)24-15-6-3-13(4-7-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29)
InChIKeyFOGKCXRMQKIHNF-UHFFFAOYSA-N
XLogP3.36
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.36
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]benzoic acid?
The IUPAC name of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid (CID 163264033) is 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4)nn23)cc1OC.
What is the InChIKey of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
The InChIKey is FOGKCXRMQKIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-18-8-5-14(11-19(18)31-2)17-9-10-23-20-12-16(25-26(17)20)21(27)24-15-6-3-13(4-7-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.36, 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]benzoic acid is sourced from PubChem (CID 163264033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).