(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

C27H26ClN3O2 — CID 3683577

IUPAC(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C27H26ClN3O2/c1-19-11-12-26(33-19)23-18-25(31(29-23)24-10-6-5-9-22(24)28)27(32)30-15-13-21(14-16-30)17-20-7-3-2-4-8-20/h2-12,18,21H,13-17H2,1H3
InChIKeyAFDKODZSHJXDRU-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.19
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (PubChem CID 3683577) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
PubChem CID3683577
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C27H26ClN3O2/c1-19-11-12-26(33-19)23-18-25(31(29-23)24-10-6-5-9-22(24)28)27(32)30-15-13-21(14-16-30)17-20-7-3-2-4-8-20/h2-12,18,21H,13-17H2,1H3
InChIKeyAFDKODZSHJXDRU-UHFFFAOYSA-N
XLogP6.19
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-methylfuran-2-yl)-1-phenylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 812317
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 46120011
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 7271587
(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 42755403
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3926712
1-(2-chlorophenyl)-N-(2-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 3543869
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 4587521
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42761965
(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
CID 53336468
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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (CID 3683577) is (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3ccccc3Cl)n2)o1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The InChIKey is AFDKODZSHJXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-19-11-12-26(33-19)23-18-25(31(29-23)24-10-6-5-9-22(24)28)27(32)30-15-13-21(14-16-30)17-20-7-3-2-4-8-20/h2-12,18,21H,13-17H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone has a molecular weight of 459.98 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3683577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).