[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C20H20ClN5O — CID 31915241

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H20ClN5O/c21-16-6-4-15(5-7-16)18-13-19(24-23-18)20(27)26-11-9-25(10-12-26)14-17-3-1-2-8-22-17/h1-8,13H,9-12,14H2,(H,23,24)
InChIKeyVRDMARSJNVEFRA-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.08
Rot. Bonds4

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31915241) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID31915241
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H20ClN5O/c21-16-6-4-15(5-7-16)18-13-19(24-23-18)20(27)26-11-9-25(10-12-26)14-17-3-1-2-8-22-17/h1-8,13H,9-12,14H2,(H,23,24)
InChIKeyVRDMARSJNVEFRA-UHFFFAOYSA-N
XLogP3.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 31915241) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VRDMARSJNVEFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-16-6-4-15(5-7-16)18-13-19(24-23-18)20(27)26-11-9-25(10-12-26)14-17-3-1-2-8-22-17/h1-8,13H,9-12,14H2,(H,23,24).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 381.87 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31915241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).