benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C24H19ClFN5O2 — CID 86761634

IUPACbenzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(Cl)n3)c2C1
InChIInChI=1S/C24H19ClFN5O2/c25-23-27-11-10-19(28-23)21-20-14-30(24(32)33-15-16-4-2-1-3-5-16)12-13-31(20)29-22(21)17-6-8-18(26)9-7-17/h1-11H,12-15H2
InChIKeyVLALJXBCNABQLY-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.95
Rot. Bonds4

About benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 86761634) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID86761634
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Namebenzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(Cl)n3)c2C1
InChIInChI=1S/C24H19ClFN5O2/c25-23-27-11-10-19(28-23)21-20-14-30(24(32)33-15-16-4-2-1-3-5-16)12-13-31(20)29-22(21)17-6-8-18(26)9-7-17/h1-11H,12-15H2
InChIKeyVLALJXBCNABQLY-UHFFFAOYSA-N
XLogP4.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 86761634) is benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(Cl)n3)c2C1.
What is the InChIKey of benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is VLALJXBCNABQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c25-23-27-11-10-19(28-23)21-20-14-30(24(32)33-15-16-4-2-1-3-5-16)12-13-31(20)29-22(21)17-6-8-18(26)9-7-17/h1-11H,12-15H2.
What are the key properties of benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 86761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).