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

C31H43FN6O2 — CID 46080786

IUPAC3-(4-ethoxyphenyl)-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(OCC)cc1
InChIInChI=1S/C31H43FN6O2/c1-6-17-37(31(39)33-25-11-15-27(16-12-25)40-8-3)22-28-29(7-2)34-38(26-13-9-24(32)10-14-26)30(28)36-20-18-35(19-21-36)23(4)5/h9-16,23H,6-8,17-22H2,1-5H3,(H,33,39)
InChIKeyHANDKOHKRVBWQY-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.95
Rot. Bonds11

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

3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (PubChem CID 46080786) has the molecular formula C31H43FN6O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
PubChem CID46080786
Molecular FormulaC31H43FN6O2
Molecular Weight550.72 g/mol
Exact Mass550.34
IUPAC Name3-(4-ethoxyphenyl)-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(OCC)cc1
InChIInChI=1S/C31H43FN6O2/c1-6-17-37(31(39)33-25-11-15-27(16-12-25)40-8-3)22-28-29(7-2)34-38(26-13-9-24(32)10-14-26)30(28)36-20-18-35(19-21-36)23(4)5/h9-16,23H,6-8,17-22H2,1-5H3,(H,33,39)
InChIKeyHANDKOHKRVBWQY-UHFFFAOYSA-N
XLogP5.95
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
CID 46080667
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 46080661
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 46080673
(2R)-2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 93009284
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
CID 46080833
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 42878063
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988165
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 42876351
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31855056
2-[4-(dipropylcarbamoylamino)phenoxy]acetic acid
CID 63770820
N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
CID 46335034
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60593095

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (CID 46080786) is 3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The canonical SMILES for 3-(4-ethoxyphenyl)-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(OCC)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is HANDKOHKRVBWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O2/c1-6-17-37(31(39)33-25-11-15-27(16-12-25)40-8-3)22-28-29(7-2)34-38(26-13-9-24(32)10-14-26)30(28)36-20-18-35(19-21-36)23(4)5/h9-16,23H,6-8,17-22H2,1-5H3,(H,33,39).
What are the key properties of 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 550.72 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 46080786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).