[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone

C26H30Cl2N4O — CID 46705012

IUPAC[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30Cl2N4O/c1-26(2,3)23-17-22(30(4)29-23)25(33)32-15-13-31(14-16-32)24(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19/h5-12,17,24H,13-16H2,1-4H3
InChIKeyHNUVHQMIKQGQIV-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.57
Rot. Bonds4

About [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone

[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone (PubChem CID 46705012) has the molecular formula C26H30Cl2N4O and a molecular weight of 485.46 g/mol. Its IUPAC name is [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
PubChem CID46705012
Molecular FormulaC26H30Cl2N4O
Molecular Weight485.46 g/mol
Exact Mass484.18
IUPAC Name[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30Cl2N4O/c1-26(2,3)23-17-22(30(4)29-23)25(33)32-15-13-31(14-16-32)24(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19/h5-12,17,24H,13-16H2,1-4H3
InChIKeyHNUVHQMIKQGQIV-UHFFFAOYSA-N
XLogP5.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 92771291
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754590
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]methanone
CID 124609434
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 86863782
(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 167100448
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78893119
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 51872023
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 42691706
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone (CID 46705012) is [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is HNUVHQMIKQGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O/c1-26(2,3)23-17-22(30(4)29-23)25(33)32-15-13-31(14-16-32)24(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19/h5-12,17,24H,13-16H2,1-4H3.
What are the key properties of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone?
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 485.46 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 46705012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).