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

C21H21ClN4O2 — CID 20906619

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-28-20-5-3-2-4-19(20)25-10-12-26(13-11-25)21(27)18-14-17(23-24-18)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyDEYOMMQLWMIBRN-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.70
Rot. Bonds4

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

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 20906619) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID20906619
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-28-20-5-3-2-4-19(20)25-10-12-26(13-11-25)21(27)18-14-17(23-24-18)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyDEYOMMQLWMIBRN-UHFFFAOYSA-N
XLogP3.70
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.70
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-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 20906619) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DEYOMMQLWMIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-20-5-3-2-4-19(20)25-10-12-26(13-11-25)21(27)18-14-17(23-24-18)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 396.88 g/mol, XLogP of 3.70, 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-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).