3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine

C33H32FN5 — CID 4850911

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H32FN5/c34-28-16-18-29(19-17-28)39-33(35)31(25-10-4-1-5-11-25)30(36-39)24-37-20-22-38(23-21-37)32(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,32H,20-24,35H2
InChIKeyXRTMQUFPUKEAQH-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.17
Rot. Bonds7

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine

3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine (PubChem CID 4850911) has the molecular formula C33H32FN5 and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine
PubChem CID4850911
Molecular FormulaC33H32FN5
Molecular Weight517.65 g/mol
Exact Mass517.26
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C33H32FN5/c34-28-16-18-29(19-17-28)39-33(35)31(25-10-4-1-5-11-25)30(36-39)24-37-20-22-38(23-21-37)32(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,32H,20-24,35H2
InChIKeyXRTMQUFPUKEAQH-UHFFFAOYSA-N
XLogP6.17
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine (CID 4850911) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine is Nc1c(-c2ccccc2)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine?
The InChIKey is XRTMQUFPUKEAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5/c34-28-16-18-29(19-17-28)39-33(35)31(25-10-4-1-5-11-25)30(36-39)24-37-20-22-38(23-21-37)32(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,32H,20-24,35H2.
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine has a molecular weight of 517.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 4850911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).