ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate

C26H24FN5O3 — CID 46080108

IUPACethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C26H24FN5O3/c1-2-35-26(34)31-14-12-30(13-15-31)25(33)23-16-21(19-8-10-20(27)11-9-19)28-24-17-22(29-32(23)24)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyCLAMSZGPVQGKLI-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.12
Rot. Bonds4

About ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate (PubChem CID 46080108) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate
PubChem CID46080108
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Nameethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C26H24FN5O3/c1-2-35-26(34)31-14-12-30(13-15-31)25(33)23-16-21(19-8-10-20(27)11-9-19)28-24-17-22(29-32(23)24)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyCLAMSZGPVQGKLI-UHFFFAOYSA-N
XLogP4.12
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate (CID 46080108) is ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn23)CC1.
What is the InChIKey of ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is CLAMSZGPVQGKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-2-35-26(34)31-14-12-30(13-15-31)25(33)23-16-21(19-8-10-20(27)11-9-19)28-24-17-22(29-32(23)24)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46080108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).