1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C24H29FN6O2 — CID 66927888

IUPAC1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(NC(=O)Nc3ccc(F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C24H29FN6O2/c1-29-11-13-31(14-12-29)15-16-33-23-8-7-20(17-21(23)22-9-10-26-30(22)2)28-24(32)27-19-5-3-18(25)4-6-19/h3-10,17H,11-16H2,1-2H3,(H2,27,28,32)
InChIKeyYVMJIFPNHHVURU-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.50
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 66927888) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID66927888
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(NC(=O)Nc3ccc(F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C24H29FN6O2/c1-29-11-13-31(14-12-29)15-16-33-23-8-7-20(17-21(23)22-9-10-26-30(22)2)28-24(32)27-19-5-3-18(25)4-6-19/h3-10,17H,11-16H2,1-2H3,(H2,27,28,32)
InChIKeyYVMJIFPNHHVURU-UHFFFAOYSA-N
XLogP3.50
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
2,4-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 46833073
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
2-(2,4-difluorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 66927857
1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855
2-(2-fluorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68849489
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 23139509
3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 66928950
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 66927888) is 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(F)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is YVMJIFPNHHVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-29-11-13-31(14-12-29)15-16-33-23-8-7-20(17-21(23)22-9-10-26-30(22)2)28-24(32)27-19-5-3-18(25)4-6-19/h3-10,17H,11-16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 452.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 66927888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).