(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine

C20H21ClN6 — CID 6901075

IUPAC(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H21ClN6/c1-16-18(20(21)27(24-16)17-7-3-2-4-8-17)15-23-26-13-11-25(12-14-26)19-9-5-6-10-22-19/h2-10,15H,11-14H2,1H3/b23-15+
InChIKeyGOVOSVHBFKXPPN-HZHRSRAPSA-N
MW380.88 g/mol
LogP3.39
Rot. Bonds4

About (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine

(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine (PubChem CID 6901075) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
PubChem CID6901075
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H21ClN6/c1-16-18(20(21)27(24-16)17-7-3-2-4-8-17)15-23-26-13-11-25(12-14-26)19-9-5-6-10-22-19/h2-10,15H,11-14H2,1H3/b23-15+
InChIKeyGOVOSVHBFKXPPN-HZHRSRAPSA-N
XLogP3.39
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine (CID 6901075) is (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The InChIKey is GOVOSVHBFKXPPN-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H21ClN6/c1-16-18(20(21)27(24-16)17-7-3-2-4-8-17)15-23-26-13-11-25(12-14-26)19-9-5-6-10-22-19/h2-10,15H,11-14H2,1H3/b23-15+.
What are the key properties of (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine has a molecular weight of 380.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6901075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).