methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H15N3O3 — CID 86630701

IUPACmethyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C21H15N3O3/c1-27-21(26)18-11-19-22-20(16-9-7-14(13-25)8-10-16)17(12-24(19)23-18)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyNACJJUQLKSECCW-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.66
Rot. Bonds4

About methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 86630701) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID86630701
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Namemethyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C21H15N3O3/c1-27-21(26)18-11-19-22-20(16-9-7-14(13-25)8-10-16)17(12-24(19)23-18)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyNACJJUQLKSECCW-UHFFFAOYSA-N
XLogP3.66
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 86703062
5-(4-phenoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957969
4-(2-cyclopropyl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
CID 86703037
7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 87616611
4-[6-phenyl-2-(propan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
CID 87561545
4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzaldehyde
CID 86630656
methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
CID 57378089
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
4-(2-chloro-4-phenylpyrimidin-5-yl)benzaldehyde
CID 143144222
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 3-formyl-5-phenylbenzoate
CID 88561174

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 86630701) is methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NACJJUQLKSECCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-27-21(26)18-11-19-22-20(16-9-7-14(13-25)8-10-16)17(12-24(19)23-18)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 86630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).