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

C24H29ClN6O2 — CID 45486678

IUPAC1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C24H29ClN6O2/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)
InChIKeyKWXBBKJZUSKVAU-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.01
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486678) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID45486678
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C24H29ClN6O2/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)
InChIKeyKWXBBKJZUSKVAU-UHFFFAOYSA-N
XLogP4.01
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486678) is 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is KWXBBKJZUSKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/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-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 468.99 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).