1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea

C33H31ClN4O4 — CID 51068523

IUPAC1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccc(Oc2c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)c(C)nn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C33H31ClN4O4/c1-23-29(22-37(21-24-10-5-4-6-11-24)33(39)35-30-14-7-8-15-31(30)41-3)32(42-28-18-16-27(40-2)17-19-28)38(36-23)26-13-9-12-25(34)20-26/h4-20H,21-22H2,1-3H3,(H,35,39)
InChIKeyBYBDQLUTLWRXBG-UHFFFAOYSA-N
MW583.09 g/mol
LogP7.88
Rot. Bonds10

About 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea

1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 51068523) has the molecular formula C33H31ClN4O4 and a molecular weight of 583.09 g/mol. Its IUPAC name is 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID51068523
Molecular FormulaC33H31ClN4O4
Molecular Weight583.09 g/mol
Exact Mass582.20
IUPAC Name1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccc(Oc2c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)c(C)nn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C33H31ClN4O4/c1-23-29(22-37(21-24-10-5-4-6-11-24)33(39)35-30-14-7-8-15-31(30)41-3)32(42-28-18-16-27(40-2)17-19-28)38(36-23)26-13-9-12-25(34)20-26/h4-20H,21-22H2,1-3H3,(H,35,39)
InChIKeyBYBDQLUTLWRXBG-UHFFFAOYSA-N
XLogP7.88
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 51068541
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
N-benzyl-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069000
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069076
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea (CID 51068523) is 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea is COc1ccc(Oc2c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)c(C)nn2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is BYBDQLUTLWRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O4/c1-23-29(22-37(21-24-10-5-4-6-11-24)33(39)35-30-14-7-8-15-31(30)41-3)32(42-28-18-16-27(40-2)17-19-28)38(36-23)26-13-9-12-25(34)20-26/h4-20H,21-22H2,1-3H3,(H,35,39).
What are the key properties of 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 583.09 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 51068523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).