3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea

C27H33Cl2FN6O — CID 42876685

IUPAC3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H33Cl2FN6O/c1-5-33-11-13-34(14-12-33)26-23(19(4)32-36(26)22-8-6-7-20(30)15-22)17-35(18(2)3)27(37)31-21-9-10-24(28)25(29)16-21/h6-10,15-16,18H,5,11-14,17H2,1-4H3,(H,31,37)
InChIKeyKZHZZZCVMWAYSR-UHFFFAOYSA-N
MW547.51 g/mol
LogP6.21
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea

3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea (PubChem CID 42876685) has the molecular formula C27H33Cl2FN6O and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
PubChem CID42876685
Molecular FormulaC27H33Cl2FN6O
Molecular Weight547.51 g/mol
Exact Mass546.21
IUPAC Name3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H33Cl2FN6O/c1-5-33-11-13-34(14-12-33)26-23(19(4)32-36(26)22-8-6-7-20(30)15-22)17-35(18(2)3)27(37)31-21-9-10-24(28)25(29)16-21/h6-10,15-16,18H,5,11-14,17H2,1-4H3,(H,31,37)
InChIKeyKZHZZZCVMWAYSR-UHFFFAOYSA-N
XLogP6.21
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 46079407
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
CID 42877818
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
CID 46080767
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea (CID 42876685) is 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea is CCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
The InChIKey is KZHZZZCVMWAYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O/c1-5-33-11-13-34(14-12-33)26-23(19(4)32-36(26)22-8-6-7-20(30)15-22)17-35(18(2)3)27(37)31-21-9-10-24(28)25(29)16-21/h6-10,15-16,18H,5,11-14,17H2,1-4H3,(H,31,37).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea?
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea has a molecular weight of 547.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 42876685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).