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

C28H35Cl2FN6O — CID 46080816

IUPAC3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C28H35Cl2FN6O/c1-18(2)34-11-13-35(14-12-34)27-24(20(5)33-37(27)23-8-6-7-21(31)15-23)17-36(19(3)4)28(38)32-22-9-10-25(29)26(30)16-22/h6-10,15-16,18-19H,11-14,17H2,1-5H3,(H,32,38)
InChIKeyJPLFHVIDBHKDOF-UHFFFAOYSA-N
MW561.53 g/mol
LogP6.60
Rot. Bonds7

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

3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea (PubChem CID 46080816) has the molecular formula C28H35Cl2FN6O and a molecular weight of 561.53 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea
PubChem CID46080816
Molecular FormulaC28H35Cl2FN6O
Molecular Weight561.53 g/mol
Exact Mass560.22
IUPAC Name3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C28H35Cl2FN6O/c1-18(2)34-11-13-35(14-12-34)27-24(20(5)33-37(27)23-8-6-7-21(31)15-23)17-36(19(3)4)28(38)32-22-9-10-25(29)26(30)16-22/h6-10,15-16,18-19H,11-14,17H2,1-5H3,(H,32,38)
InChIKeyJPLFHVIDBHKDOF-UHFFFAOYSA-N
XLogP6.60
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea (CID 46080816) is 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea is Cc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea?
The InChIKey is JPLFHVIDBHKDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN6O/c1-18(2)34-11-13-35(14-12-34)27-24(20(5)33-37(27)23-8-6-7-21(31)15-23)17-36(19(3)4)28(38)32-22-9-10-25(29)26(30)16-22/h6-10,15-16,18-19H,11-14,17H2,1-5H3,(H,32,38).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea?
3-(3,4-dichlorophenyl)-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea has a molecular weight of 561.53 g/mol, XLogP of 6.60, 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-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 46080816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).