[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate

C22H21ClFN5O3 — CID 58900096

IUPAC[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClFN5O3/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28)
InChIKeyCZZYQRXOOSWGGV-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.60
Rot. Bonds5

About [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate

[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 58900096) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID58900096
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C22H21ClFN5O3/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28)
InChIKeyCZZYQRXOOSWGGV-UHFFFAOYSA-N
XLogP3.60
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate (CID 58900096) is [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.
What is the InChIKey of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is CZZYQRXOOSWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-13(30)32-11-19(31)29-8-5-14(6-9-29)21-20(18-4-7-25-12-26-18)22(28-27-21)16-3-2-15(23)10-17(16)24/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3,(H,27,28).
What are the key properties of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate?
[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 457.89 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58900096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).