(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C23H26N4O2 — CID 1000608

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-17-22(18(2)27(24-17)20-7-5-4-6-8-20)23(28)26-15-13-25(14-16-26)19-9-11-21(29-3)12-10-19/h4-12H,13-16H2,1-3H3
InChIKeyIJEZCWZXHWNXKI-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.46
Rot. Bonds4

About (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1000608) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID1000608
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-17-22(18(2)27(24-17)20-7-5-4-6-8-20)23(28)26-15-13-25(14-16-26)19-9-11-21(29-3)12-10-19/h4-12H,13-16H2,1-3H3
InChIKeyIJEZCWZXHWNXKI-UHFFFAOYSA-N
XLogP3.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 1000608) is (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IJEZCWZXHWNXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-22(18(2)27(24-17)20-7-5-4-6-8-20)23(28)26-15-13-25(14-16-26)19-9-11-21(29-3)12-10-19/h4-12H,13-16H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1000608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).