1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea

C22H25FN4O3 — CID 19576925

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(CCN(Cc2cnn(C)c2)C(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H25FN4O3/c1-26-14-17(13-24-26)15-27(22(28)25-19-7-5-18(23)6-8-19)11-10-16-4-9-20(29-2)21(12-16)30-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,25,28)
InChIKeyZZQHLWRYZDUKNS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.85
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 19576925) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID19576925
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(CCN(Cc2cnn(C)c2)C(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H25FN4O3/c1-26-14-17(13-24-26)15-27(22(28)25-19-7-5-18(23)6-8-19)11-10-16-4-9-20(29-2)21(12-16)30-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,25,28)
InChIKeyZZQHLWRYZDUKNS-UHFFFAOYSA-N
XLogP3.85
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 23969536
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940
1-(2-aminoethyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(4-fluorophenyl)urea
CID 71175923
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707828
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 42695524
N-[5-[[cyclopropyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 72872136
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 3861884
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 42723892
3-(3,4-dimethoxyphenyl)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1-propylurea
CID 70040355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 19576925) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea is COc1ccc(CCN(Cc2cnn(C)c2)C(=O)Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is ZZQHLWRYZDUKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-26-14-17(13-24-26)15-27(22(28)25-19-7-5-18(23)6-8-19)11-10-16-4-9-20(29-2)21(12-16)30-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,25,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 412.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 19576925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).