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

C22H18N4O5 — CID 167035775

IUPAC3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4cccc(C(=O)O)c4)nn23)cc1OC
InChIInChI=1S/C22H18N4O5/c1-30-18-7-6-13(11-19(18)31-2)17-8-9-23-20-12-16(25-26(17)20)21(27)24-15-5-3-4-14(10-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29)
InChIKeyMMJRNNAOTAOFGG-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.36
Rot. Bonds6

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

3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid (PubChem CID 167035775) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
PubChem CID167035775
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4cccc(C(=O)O)c4)nn23)cc1OC
InChIInChI=1S/C22H18N4O5/c1-30-18-7-6-13(11-19(18)31-2)17-8-9-23-20-12-16(25-26(17)20)21(27)24-15-5-3-4-14(10-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29)
InChIKeyMMJRNNAOTAOFGG-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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Related Compounds

methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
7-(3,4-dimethoxyphenyl)-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400667
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543
7-(3,4-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400675
7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264955
ethyl 2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 163264240
methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
CID 167400714
(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 167035853
7-(4-fluorophenyl)-N-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4865193
7-(3,4-dimethoxyphenyl)-N-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400762
N-(5-chloro-2-methylphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751519
7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167401013

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid (CID 167035775) is 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid is COc1ccc(-c2ccnc3cc(C(=O)Nc4cccc(C(=O)O)c4)nn23)cc1OC.
What is the InChIKey of 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
The InChIKey is MMJRNNAOTAOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-18-7-6-13(11-19(18)31-2)17-8-9-23-20-12-16(25-26(17)20)21(27)24-15-5-3-4-14(10-15)22(28)29/h3-12H,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid?
3-[[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 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167035775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).