(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

C32H29FN4O2 — CID 5144402

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)n2)o1
InChIInChI=1S/C32H29FN4O2/c1-23-12-17-30(39-23)28-22-29(37(34-28)27-15-13-26(33)14-16-27)32(38)36-20-18-35(19-21-36)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,22,31H,18-21H2,1H3
InChIKeyHVCDPLYAZCYRAH-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.13
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (PubChem CID 5144402) has the molecular formula C32H29FN4O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
PubChem CID5144402
Molecular FormulaC32H29FN4O2
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)n2)o1
InChIInChI=1S/C32H29FN4O2/c1-23-12-17-30(39-23)28-22-29(37(34-28)27-15-13-26(33)14-16-27)32(38)36-20-18-35(19-21-36)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,22,31H,18-21H2,1H3
InChIKeyHVCDPLYAZCYRAH-UHFFFAOYSA-N
XLogP6.13
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-methylfuran-2-yl)-1-phenylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 812317
(4-benzhydrylpiperazin-1-yl)-[3-(furan-2-yl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 1053847
(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
CID 42758480
3-(5-methylfuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
CID 812110
[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761946
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3926868
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42761965
1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
CID 7404675
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
1-[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 4032604
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3907303
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (CID 5144402) is (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)n2)o1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The InChIKey is HVCDPLYAZCYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2/c1-23-12-17-30(39-23)28-22-29(37(34-28)27-15-13-26(33)14-16-27)32(38)36-20-18-35(19-21-36)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,22,31H,18-21H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone has a molecular weight of 520.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 5144402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).