3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one

C22H25N5O2 — CID 52906510

IUPAC3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3cc(-c4cccnc4)[nH]n3)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-29-19-7-4-17(5-8-19)6-9-22(28)27-13-11-26(12-14-27)21-15-20(24-25-21)18-3-2-10-23-16-18/h2-5,7-8,10,15-16H,6,9,11-14H2,1H3,(H,24,25)
InChIKeyDKXDIANGHOCZNC-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.76
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 52906510) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
PubChem CID52906510
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3cc(-c4cccnc4)[nH]n3)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-29-19-7-4-17(5-8-19)6-9-22(28)27-13-11-26(12-14-27)21-15-20(24-25-21)18-3-2-10-23-16-18/h2-5,7-8,10,15-16H,6,9,11-14H2,1H3,(H,24,25)
InChIKeyDKXDIANGHOCZNC-UHFFFAOYSA-N
XLogP2.76
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one (CID 52906510) is 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(c3cc(-c4cccnc4)[nH]n3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is DKXDIANGHOCZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-19-7-4-17(5-8-19)6-9-22(28)27-13-11-26(12-14-27)21-15-20(24-25-21)18-3-2-10-23-16-18/h2-5,7-8,10,15-16H,6,9,11-14H2,1H3,(H,24,25).
What are the key properties of 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 391.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52906510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).