3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride

C22H23Cl3FN5O — CID 18545408

IUPAC3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1ncccc1Cl.Cl
InChIInChI=1S/C22H22Cl2FN5O.ClH/c1-15-19(14-27-30(15)22-20(24)3-2-5-26-22)21(31)4-6-28-7-9-29(10-8-28)18-12-16(23)11-17(25)13-18;/h2-3,5,11-14H,4,6-10H2,1H3;1H
InChIKeyWSFREKUTVODWIS-UHFFFAOYSA-N
MW498.82 g/mol
LogP4.84
Rot. Bonds6

About 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride

3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 18545408) has the molecular formula C22H23Cl3FN5O and a molecular weight of 498.82 g/mol. Its IUPAC name is 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
PubChem CID18545408
Molecular FormulaC22H23Cl3FN5O
Molecular Weight498.82 g/mol
Exact Mass497.10
IUPAC Name3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1ncccc1Cl.Cl
InChIInChI=1S/C22H22Cl2FN5O.ClH/c1-15-19(14-27-30(15)22-20(24)3-2-5-26-22)21(31)4-6-28-7-9-29(10-8-28)18-12-16(23)11-17(25)13-18;/h2-3,5,11-14H,4,6-10H2,1H3;1H
InChIKeyWSFREKUTVODWIS-UHFFFAOYSA-N
XLogP4.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.82
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride (CID 18545408) is 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride is Cc1c(C(=O)CCN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1ncccc1Cl.Cl.
What is the InChIKey of 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is WSFREKUTVODWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O.ClH/c1-15-19(14-27-30(15)22-20(24)3-2-5-26-22)21(31)4-6-28-7-9-29(10-8-28)18-12-16(23)11-17(25)13-18;/h2-3,5,11-14H,4,6-10H2,1H3;1H.
What are the key properties of 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 498.82 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]-1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 18545408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).