[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone

C26H31BrN4O — CID 92771291

IUPAC[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O/c1-26(2,3)23-18-22(29(4)28-23)25(32)31-16-14-30(15-17-31)24(19-8-6-5-7-9-19)20-10-12-21(27)13-11-20/h5-13,18,24H,14-17H2,1-4H3/t24-/m1/s1
InChIKeyZSBSDJFUVVPAKE-XMMPIXPASA-N
MW495.47 g/mol
LogP5.03
Rot. Bonds4

About [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone

[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone (PubChem CID 92771291) has the molecular formula C26H31BrN4O and a molecular weight of 495.47 g/mol. Its IUPAC name is [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
PubChem CID92771291
Molecular FormulaC26H31BrN4O
Molecular Weight495.47 g/mol
Exact Mass494.17
IUPAC Name[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O/c1-26(2,3)23-18-22(29(4)28-23)25(32)31-16-14-30(15-17-31)24(19-8-6-5-7-9-19)20-10-12-21(27)13-11-20/h5-13,18,24H,14-17H2,1-4H3/t24-/m1/s1
InChIKeyZSBSDJFUVVPAKE-XMMPIXPASA-N
XLogP5.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 46705012
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]methanone
CID 124609434
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 42759077
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone (CID 92771291) is [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is ZSBSDJFUVVPAKE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31BrN4O/c1-26(2,3)23-18-22(29(4)28-23)25(32)31-16-14-30(15-17-31)24(19-8-6-5-7-9-19)20-10-12-21(27)13-11-20/h5-13,18,24H,14-17H2,1-4H3/t24-/m1/s1.
What are the key properties of [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 495.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 92771291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).