1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C21H23ClN4O3 — CID 19449776

IUPAC1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3)c2C)cc1OC
InChIInChI=1S/C21H23ClN4O3/c1-13-20(24-21(27)23-17-7-5-6-16(22)11-17)14(2)26(25-13)12-15-8-9-18(28-3)19(10-15)29-4/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyRCRHTTMBGZBPEO-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.86
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 19449776) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID19449776
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3)c2C)cc1OC
InChIInChI=1S/C21H23ClN4O3/c1-13-20(24-21(27)23-17-7-5-6-16(22)11-17)14(2)26(25-13)12-15-8-9-18(28-3)19(10-15)29-4/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyRCRHTTMBGZBPEO-UHFFFAOYSA-N
XLogP4.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19341138
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-ethylbutanamide
CID 19341132
5-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 19346674
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19341366
1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19341325
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19341335
1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 39854204
1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502336

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 19449776) is 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is COc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3)c2C)cc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is RCRHTTMBGZBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-13-20(24-21(27)23-17-7-5-6-16(22)11-17)14(2)26(25-13)12-15-8-9-18(28-3)19(10-15)29-4/h5-11H,12H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 414.89 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 19449776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).