1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one

C32H36BrN5O2S — CID 42657820

IUPAC1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)c(-c4ccccc4)s3)c2CCC)CC1C
InChIInChI=1S/C32H36BrN5O2S/c1-4-6-13-28(39)37-19-18-36(21-22(37)3)31(40)26-20-34-38(27(26)10-5-2)32-35-29(23-14-16-25(33)17-15-23)30(41-32)24-11-8-7-9-12-24/h7-9,11-12,14-17,20,22H,4-6,10,13,18-19,21H2,1-3H3
InChIKeyASVOAEFOXUAGAO-UHFFFAOYSA-N
MW634.64 g/mol
LogP7.24
Rot. Bonds9

About 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one

1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one (PubChem CID 42657820) has the molecular formula C32H36BrN5O2S and a molecular weight of 634.64 g/mol. Its IUPAC name is 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one
PubChem CID42657820
Molecular FormulaC32H36BrN5O2S
Molecular Weight634.64 g/mol
Exact Mass633.18
IUPAC Name1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)c(-c4ccccc4)s3)c2CCC)CC1C
InChIInChI=1S/C32H36BrN5O2S/c1-4-6-13-28(39)37-19-18-36(21-22(37)3)31(40)26-20-34-38(27(26)10-5-2)32-35-29(23-14-16-25(33)17-15-23)30(41-32)24-11-8-7-9-12-24/h7-9,11-12,14-17,20,22H,4-6,10,13,18-19,21H2,1-3H3
InChIKeyASVOAEFOXUAGAO-UHFFFAOYSA-N
XLogP7.24
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-methyl-4-[1-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 3931176
(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 42657839
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
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
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
(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 22474474
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
1-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one
CID 175951550
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
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 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) is 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(-c4ccc(Br)cc4)c(-c4ccccc4)s3)c2CCC)CC1C.
What is the InChIKey of 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one?
The InChIKey is ASVOAEFOXUAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN5O2S/c1-4-6-13-28(39)37-19-18-36(21-22(37)3)31(40)26-20-34-38(27(26)10-5-2)32-35-29(23-14-16-25(33)17-15-23)30(41-32)24-11-8-7-9-12-24/h7-9,11-12,14-17,20,22H,4-6,10,13,18-19,21H2,1-3H3.
What are the key properties of 1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one?
1-[4-[1-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 634.64 g/mol, XLogP of 7.24, 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)-5-phenyl-1,3-thiazol-2-yl]-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 42657820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).