[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone

C28H27ClFN5O2S — CID 42657850

IUPAC[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(C(=O)c3ccccc3F)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C28H27ClFN5O2S/c1-17(2)25-22(14-31-35(25)28-32-24(16-38-28)19-8-10-20(29)11-9-19)26(36)33-12-13-34(18(3)15-33)27(37)21-6-4-5-7-23(21)30/h4-11,14,16-18H,12-13,15H2,1-3H3
InChIKeyMSEUDDGDVFBURH-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.90
Rot. Bonds5

About [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone

[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 42657850) has the molecular formula C28H27ClFN5O2S and a molecular weight of 552.08 g/mol. Its IUPAC name is [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID42657850
Molecular FormulaC28H27ClFN5O2S
Molecular Weight552.08 g/mol
Exact Mass551.16
IUPAC Name[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(C(=O)c3ccccc3F)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C28H27ClFN5O2S/c1-17(2)25-22(14-31-35(25)28-32-24(16-38-28)19-8-10-20(29)11-9-19)26(36)33-12-13-34(18(3)15-33)27(37)21-6-4-5-7-23(21)30/h4-11,14,16-18H,12-13,15H2,1-3H3
InChIKeyMSEUDDGDVFBURH-UHFFFAOYSA-N
XLogP5.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 22474474
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-benzhydrylpiperazin-1-yl)-[1-(4-phenyl-1,3-thiazol-2-yl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 42725524
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-[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
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
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3551114
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [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) is [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone is CC(C)c1c(C(=O)N2CCN(C(=O)c3ccccc3F)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is MSEUDDGDVFBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2S/c1-17(2)25-22(14-31-35(25)28-32-24(16-38-28)19-8-10-20(29)11-9-19)26(36)33-12-13-34(18(3)15-33)27(37)21-6-4-5-7-23(21)30/h4-11,14,16-18H,12-13,15H2,1-3H3.
What are the key properties of [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 552.08 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 42657850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).