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

C29H38BrN5O2S — CID 3477504

IUPAC1-[4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)cs3)c2C(C)C)CC1C
InChIInChI=1S/C29H38BrN5O2S/c1-6-8-9-21(7-2)27(36)34-15-14-33(17-20(34)5)28(37)24-16-31-35(26(24)19(3)4)29-32-25(18-38-29)22-10-12-23(30)13-11-22/h10-13,16,18-21H,6-9,14-15,17H2,1-5H3
InChIKeyIZDWSUMRELCCGL-UHFFFAOYSA-N
MW600.63 g/mol
LogP6.77
Rot. Bonds9

About 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

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 (PubChem CID 3477504) has the molecular formula C29H38BrN5O2S and a molecular weight of 600.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
PubChem CID3477504
Molecular FormulaC29H38BrN5O2S
Molecular Weight600.63 g/mol
Exact Mass599.19
IUPAC Name1-[4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)cs3)c2C(C)C)CC1C
InChIInChI=1S/C29H38BrN5O2S/c1-6-8-9-21(7-2)27(36)34-15-14-33(17-20(34)5)28(37)24-16-31-35(26(24)19(3)4)29-32-25(18-38-29)22-10-12-23(30)13-11-22/h10-13,16,18-21H,6-9,14-15,17H2,1-5H3
InChIKeyIZDWSUMRELCCGL-UHFFFAOYSA-N
XLogP6.77
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[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-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 4311858
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
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
(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 22474474
(4-benzhydrylpiperazin-1-yl)-[1-(4-phenyl-1,3-thiazol-2-yl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 42725524
(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 42657839
N-ethyl-2-methyl-4-[1-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 3931176
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-[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
[(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
(2S)-2-ethyl-N-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]hexanamide
CID 7361956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)C(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)cs3)c2C(C)C)CC1C.
What is the InChIKey of 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?
The InChIKey is IZDWSUMRELCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrN5O2S/c1-6-8-9-21(7-2)27(36)34-15-14-33(17-20(34)5)28(37)24-16-31-35(26(24)19(3)4)29-32-25(18-38-29)22-10-12-23(30)13-11-22/h10-13,16,18-21H,6-9,14-15,17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 600.63 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).