ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate

C27H25FN4O3 — CID 46080158

IUPACethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3F)nc3cc(-c4ccccc4)nn23)C1
InChIInChI=1S/C27H25FN4O3/c1-2-35-27(34)19-11-8-14-31(17-19)26(33)24-15-23(20-12-6-7-13-21(20)28)29-25-16-22(30-32(24)25)18-9-4-3-5-10-18/h3-7,9-10,12-13,15-16,19H,2,8,11,14,17H2,1H3
InChIKeyJDMGHBDYHIKSNA-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.62
Rot. Bonds5

About ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate (PubChem CID 46080158) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
PubChem CID46080158
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Nameethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3F)nc3cc(-c4ccccc4)nn23)C1
InChIInChI=1S/C27H25FN4O3/c1-2-35-27(34)19-11-8-14-31(17-19)26(33)24-15-23(20-12-6-7-13-21(20)28)29-25-16-22(30-32(24)25)18-9-4-3-5-10-18/h3-7,9-10,12-13,15-16,19H,2,8,11,14,17H2,1H3
InChIKeyJDMGHBDYHIKSNA-UHFFFAOYSA-N
XLogP4.62
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate (CID 46080158) is ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3F)nc3cc(-c4ccccc4)nn23)C1.
What is the InChIKey of ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
The InChIKey is JDMGHBDYHIKSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-2-35-27(34)19-11-8-14-31(17-19)26(33)24-15-23(20-12-6-7-13-21(20)28)29-25-16-22(30-32(24)25)18-9-4-3-5-10-18/h3-7,9-10,12-13,15-16,19H,2,8,11,14,17H2,1H3.
What are the key properties of ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46080158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).