1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea

C23H27ClN6O2 — CID 45486673

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCNCC1
InChIInChI=1S/C23H27ClN6O2/c1-29-21(8-9-26-29)20-16-19(28-23(31)27-18-4-2-17(24)3-5-18)6-7-22(20)32-15-14-30-12-10-25-11-13-30/h2-9,16,25H,10-15H2,1H3,(H2,27,28,31)
InChIKeyITXDGLKMXBLEGI-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.67
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea (PubChem CID 45486673) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea
PubChem CID45486673
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCNCC1
InChIInChI=1S/C23H27ClN6O2/c1-29-21(8-9-26-29)20-16-19(28-23(31)27-18-4-2-17(24)3-5-18)6-7-22(20)32-15-14-30-12-10-25-11-13-30/h2-9,16,25H,10-15H2,1H3,(H2,27,28,31)
InChIKeyITXDGLKMXBLEGI-UHFFFAOYSA-N
XLogP3.67
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea (CID 45486673) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea?
The InChIKey is ITXDGLKMXBLEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-29-21(8-9-26-29)20-16-19(28-23(31)27-18-4-2-17(24)3-5-18)6-7-22(20)32-15-14-30-12-10-25-11-13-30/h2-9,16,25H,10-15H2,1H3,(H2,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea has a molecular weight of 454.96 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperazin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).