3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea

C29H37Cl2FN6O — CID 42877824

IUPAC3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2FN6O/c1-5-13-37(29(39)33-22-9-12-25(30)26(31)18-22)19-24-27(6-2)34-38(23-10-7-21(32)8-11-23)28(24)36-16-14-35(15-17-36)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,33,39)
InChIKeyAFHJHCRSNUSIKT-UHFFFAOYSA-N
MW575.56 g/mol
LogP6.86
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea

3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (PubChem CID 42877824) has the molecular formula C29H37Cl2FN6O and a molecular weight of 575.56 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
PubChem CID42877824
Molecular FormulaC29H37Cl2FN6O
Molecular Weight575.56 g/mol
Exact Mass574.24
IUPAC Name3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2FN6O/c1-5-13-37(29(39)33-22-9-12-25(30)26(31)18-22)19-24-27(6-2)34-38(23-10-7-21(32)8-11-23)28(24)36-16-14-35(15-17-36)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,33,39)
InChIKeyAFHJHCRSNUSIKT-UHFFFAOYSA-N
XLogP6.86
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
1-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9953941
1-[5-tert-Butyl-2-(4-chloro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9954785
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)-1-methylurea
CID 10937832
4-[2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(2,5-difluorophenyl)piperazine-1-carboxamide
CID 16026260
3-(3-Tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea
CID 10872657
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)acetamide
CID 32159014
N2-[5-[1-(3,4-Dichlorophenyl)-5-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-pyridinyl]-N1,N1-bis(1-methylethyl)-1,2-ethanediamine
CID 71718912
N-(3-chloro-2-methylphenyl)-2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026379
1-[3-Tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 155526209
1-[3-Tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 155548242
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052694

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (CID 42877824) is 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is AFHJHCRSNUSIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2FN6O/c1-5-13-37(29(39)33-22-9-12-25(30)26(31)18-22)19-24-27(6-2)34-38(23-10-7-21(32)8-11-23)28(24)36-16-14-35(15-17-36)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,33,39).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
3-(3,4-dichlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 575.56 g/mol, XLogP of 6.86, 9 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-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 42877824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).