1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one

C33H36ClFN4O — CID 56642287

IUPAC1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C33H36ClFN4O/c1-33(2,3)26-8-4-24(5-9-26)23-37-18-20-38(21-19-37)32(40)17-14-29-22-31(25-6-12-28(35)13-7-25)39(36-29)30-15-10-27(34)11-16-30/h4-13,15-16,22H,14,17-21,23H2,1-3H3
InChIKeyPUBBBRZNLPBFOS-UHFFFAOYSA-N
MW559.13 g/mol
LogP6.91
Rot. Bonds7

About 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one (PubChem CID 56642287) has the molecular formula C33H36ClFN4O and a molecular weight of 559.13 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
PubChem CID56642287
Molecular FormulaC33H36ClFN4O
Molecular Weight559.13 g/mol
Exact Mass558.26
IUPAC Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C33H36ClFN4O/c1-33(2,3)26-8-4-24(5-9-26)23-37-18-20-38(21-19-37)32(40)17-14-29-22-31(25-6-12-28(35)13-7-25)39(36-29)30-15-10-27(34)11-16-30/h4-13,15-16,22H,14,17-21,23H2,1-3H3
InChIKeyPUBBBRZNLPBFOS-UHFFFAOYSA-N
XLogP6.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
CID 56642289
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 45277095
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 45276620
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135859579
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
3-[5-(3-fluorophenyl)-1-phenylpyrazol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 67997408
N-[(3-fluoro-5-methylphenyl)methyl]-3-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
CID 56602729
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one (CID 56642287) is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one is CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)cc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one?
The InChIKey is PUBBBRZNLPBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O/c1-33(2,3)26-8-4-24(5-9-26)23-37-18-20-38(21-19-37)32(40)17-14-29-22-31(25-6-12-28(35)13-7-25)39(36-29)30-15-10-27(34)11-16-30/h4-13,15-16,22H,14,17-21,23H2,1-3H3.
What are the key properties of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one?
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one has a molecular weight of 559.13 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 56642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).