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

C29H38ClFN6O — CID 24720227

IUPAC3-(3-chlorophenyl)-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)Nc1cccc(Cl)c1
InChIInChI=1S/C29H38ClFN6O/c1-5-14-36(29(38)32-24-9-7-8-22(30)19-24)20-26-27(6-2)33-37(25-12-10-23(31)11-13-25)28(26)35-17-15-34(16-18-35)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3,(H,32,38)
InChIKeyVRQBORGHGCTIQB-UHFFFAOYSA-N
MW541.12 g/mol
LogP6.20
Rot. Bonds9

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

3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (PubChem CID 24720227) has the molecular formula C29H38ClFN6O and a molecular weight of 541.12 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
PubChem CID24720227
Molecular FormulaC29H38ClFN6O
Molecular Weight541.12 g/mol
Exact Mass540.28
IUPAC Name3-(3-chlorophenyl)-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)Nc1cccc(Cl)c1
InChIInChI=1S/C29H38ClFN6O/c1-5-14-36(29(38)32-24-9-7-8-22(30)19-24)20-26-27(6-2)33-37(25-12-10-23(31)11-13-25)28(26)35-17-15-34(16-18-35)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3,(H,32,38)
InChIKeyVRQBORGHGCTIQB-UHFFFAOYSA-N
XLogP6.20
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-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-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (CID 24720227) is 3-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is VRQBORGHGCTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN6O/c1-5-14-36(29(38)32-24-9-7-8-22(30)19-24)20-26-27(6-2)33-37(25-12-10-23(31)11-13-25)28(26)35-17-15-34(16-18-35)21(3)4/h7-13,19,21H,5-6,14-18,20H2,1-4H3,(H,32,38).
What are the key properties of 3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 541.12 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 24720227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).