1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea

C23H28N6O3 — CID 91128112

IUPAC1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cc(N4CCN(C)CC4)n[nH]3)cc2)c(OC)c1
InChIInChI=1S/C23H28N6O3/c1-28-10-12-29(13-11-28)22-15-20(26-27-22)16-4-6-17(7-5-16)24-23(30)25-19-9-8-18(31-2)14-21(19)32-3/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)(H2,24,25,30)
InChIKeyYJFDRXWVVPRYTO-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.49
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea

1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea (PubChem CID 91128112) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea
PubChem CID91128112
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cc(N4CCN(C)CC4)n[nH]3)cc2)c(OC)c1
InChIInChI=1S/C23H28N6O3/c1-28-10-12-29(13-11-28)22-15-20(26-27-22)16-4-6-17(7-5-16)24-23(30)25-19-9-8-18(31-2)14-21(19)32-3/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)(H2,24,25,30)
InChIKeyYJFDRXWVVPRYTO-UHFFFAOYSA-N
XLogP3.49
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992686
N-[4-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]phenyl]acetamide
CID 75528103
1-(2,4-dimethoxyphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991686
1-(2,4-dimethoxyphenyl)-3-(4-iodophenyl)urea
CID 2209592
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
1-(2,4-dimethoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50753225
1-(2,4-dimethoxyphenyl)-3-[4-(3-methoxypyrrolidin-1-yl)phenyl]urea
CID 90595543
2,4-dimethoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528143
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991641
1-(2,4-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375576
1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 969986
1-(2,4-dimethoxyphenyl)-3-(1-methyl-2-oxo-3H-indol-5-yl)urea
CID 30375715

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea (CID 91128112) is 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3cc(N4CCN(C)CC4)n[nH]3)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea?
The InChIKey is YJFDRXWVVPRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28-10-12-29(13-11-28)22-15-20(26-27-22)16-4-6-17(7-5-16)24-23(30)25-19-9-8-18(31-2)14-21(19)32-3/h4-9,14-15H,10-13H2,1-3H3,(H,26,27)(H2,24,25,30).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea?
1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea has a molecular weight of 436.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[4-[3-(4-methylpiperazin-1-yl)-1H-pyrazol-5-yl]phenyl]urea is sourced from PubChem (CID 91128112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).