1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine

C27H28ClFN5+ — CID 2420362

IUPAC1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine
SMILESCc1ccc(-n2nc(C[NH+]3CCN(c4ccccc4F)CC3)c(-c3ccccc3)c2N)cc1Cl
InChIInChI=1S/C27H27ClFN5/c1-19-11-12-21(17-22(19)28)34-27(30)26(20-7-3-2-4-8-20)24(31-34)18-32-13-15-33(16-14-32)25-10-6-5-9-23(25)29/h2-12,17H,13-16,18,30H2,1H3/p+1
InChIKeyNLLKFFRIJAFINE-UHFFFAOYSA-O
MW477.01 g/mol
LogP4.13
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine

1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine (PubChem CID 2420362) has the molecular formula C27H28ClFN5+ and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine
PubChem CID2420362
Molecular FormulaC27H28ClFN5+
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine
SMILESCc1ccc(-n2nc(C[NH+]3CCN(c4ccccc4F)CC3)c(-c3ccccc3)c2N)cc1Cl
InChIInChI=1S/C27H27ClFN5/c1-19-11-12-21(17-22(19)28)34-27(30)26(20-7-3-2-4-8-20)24(31-34)18-32-13-15-33(16-14-32)25-10-6-5-9-23(25)29/h2-12,17H,13-16,18,30H2,1H3/p+1
InChIKeyNLLKFFRIJAFINE-UHFFFAOYSA-O
XLogP4.13
TPSA51.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine (CID 2420362) is 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine is Cc1ccc(-n2nc(C[NH+]3CCN(c4ccccc4F)CC3)c(-c3ccccc3)c2N)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine?
The InChIKey is NLLKFFRIJAFINE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27ClFN5/c1-19-11-12-21(17-22(19)28)34-27(30)26(20-7-3-2-4-8-20)24(31-34)18-32-13-15-33(16-14-32)25-10-6-5-9-23(25)29/h2-12,17H,13-16,18,30H2,1H3/p+1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine?
1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine has a molecular weight of 477.01 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).