benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C26H25FN4O3 — CID 74223153

IUPACbenzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1nn2c(c1-c1ccc(F)cc1)N=C(C1CCN(C(=O)OCc3ccccc3)CC1)CC2=O
InChIInChI=1S/C26H25FN4O3/c1-17-24(20-7-9-21(27)10-8-20)25-28-22(15-23(32)31(25)29-17)19-11-13-30(14-12-19)26(33)34-16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChIKeyRSNYMNJUCGUADL-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.16
Rot. Bonds4

About benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 74223153) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID74223153
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Namebenzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1nn2c(c1-c1ccc(F)cc1)N=C(C1CCN(C(=O)OCc3ccccc3)CC1)CC2=O
InChIInChI=1S/C26H25FN4O3/c1-17-24(20-7-9-21(27)10-8-20)25-28-22(15-23(32)31(25)29-17)19-11-13-30(14-12-19)26(33)34-16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
InChIKeyRSNYMNJUCGUADL-UHFFFAOYSA-N
XLogP5.16
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54056276
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CID 146167876
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CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 74223153) is benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cc1nn2c(c1-c1ccc(F)cc1)N=C(C1CCN(C(=O)OCc3ccccc3)CC1)CC2=O.
What is the InChIKey of benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is RSNYMNJUCGUADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-17-24(20-7-9-21(27)10-8-20)25-28-22(15-23(32)31(25)29-17)19-11-13-30(14-12-19)26(33)34-16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3.
What are the key properties of benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 74223153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).