(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone

C28H28BrN5O3S — CID 42657839

IUPAC(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(C)C2)cnn1-c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C28H28BrN5O3S/c1-4-25-23(15-30-34(25)28-31-24(17-38-28)20-6-5-7-22(14-20)37-3)27(36)32-12-13-33(18(2)16-32)26(35)19-8-10-21(29)11-9-19/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3
InChIKeyVRLKSIJNJAWUSH-UHFFFAOYSA-N
MW594.54 g/mol
LogP5.32
Rot. Bonds6

About (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone

(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 42657839) has the molecular formula C28H28BrN5O3S and a molecular weight of 594.54 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
PubChem CID42657839
Molecular FormulaC28H28BrN5O3S
Molecular Weight594.54 g/mol
Exact Mass593.11
IUPAC Name(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(C)C2)cnn1-c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C28H28BrN5O3S/c1-4-25-23(15-30-34(25)28-31-24(17-38-28)20-6-5-7-22(14-20)37-3)27(36)32-12-13-33(18(2)16-32)26(35)19-8-10-21(29)11-9-19/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3
InChIKeyVRLKSIJNJAWUSH-UHFFFAOYSA-N
XLogP5.32
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42725728
(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 22474474
1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 22474583
N-ethyl-2-methyl-4-[1-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 3931176
[(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
CID 99683115
1-[4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
CID 3477504
4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
CID 42657812
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one
CID 42657820
N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 4311858
[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 42657850
N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide
CID 6986150

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone (CID 42657839) is (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone is CCc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(C)C2)cnn1-c1nc(-c2cccc(OC)c2)cs1.
What is the InChIKey of (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is VRLKSIJNJAWUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN5O3S/c1-4-25-23(15-30-34(25)28-31-24(17-38-28)20-6-5-7-22(14-20)37-3)27(36)32-12-13-33(18(2)16-32)26(35)19-8-10-21(29)11-9-19/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3.
What are the key properties of (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 594.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 42657839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).