[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C20H20ClN5O — CID 56720560

IUPAC[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)cn1
InChIInChI=1S/C20H20ClN5O/c1-13-11-23-19(12-22-13)20(27)26-8-6-14(7-9-26)17-10-18(25-24-17)15-4-2-3-5-16(15)21/h2-5,10-12,14H,6-9H2,1H3,(H,24,25)
InChIKeyQXGINTHJKSVLAA-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.85
Rot. Bonds3

About [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 56720560) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID56720560
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)cn1
InChIInChI=1S/C20H20ClN5O/c1-13-11-23-19(12-22-13)20(27)26-8-6-14(7-9-26)17-10-18(25-24-17)15-4-2-3-5-16(15)21/h2-5,10-12,14H,6-9H2,1H3,(H,24,25)
InChIKeyQXGINTHJKSVLAA-UHFFFAOYSA-N
XLogP3.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 56720560) is [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)cn1.
What is the InChIKey of [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is QXGINTHJKSVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-11-23-19(12-22-13)20(27)26-8-6-14(7-9-26)17-10-18(25-24-17)15-4-2-3-5-16(15)21/h2-5,10-12,14H,6-9H2,1H3,(H,24,25).
What are the key properties of [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 381.87 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 56720560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).