2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

C28H28ClN3O4 — CID 51068659

IUPAC2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H28ClN3O4/c1-20-25(19-31(16-17-34-2)27(33)24-14-7-8-15-26(24)29)28(32(30-20)21-10-5-4-6-11-21)36-23-13-9-12-22(18-23)35-3/h4-15,18H,16-17,19H2,1-3H3
InChIKeyCFSYXSICZPSKCE-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.92
Rot. Bonds10

About 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51068659) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51068659
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H28ClN3O4/c1-20-25(19-31(16-17-34-2)27(33)24-14-7-8-15-26(24)29)28(32(30-20)21-10-5-4-6-11-21)36-23-13-9-12-22(18-23)35-3/h4-15,18H,16-17,19H2,1-3H3
InChIKeyCFSYXSICZPSKCE-UHFFFAOYSA-N
XLogP5.92
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-propylurea
CID 51068718
N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 51068682
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]propanamide
CID 51069041
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069038
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 51069588
2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 71958625
3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
CID 51069388
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 71956977
N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069076
N-(2-methoxyethyl)-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]acetamide
CID 71956935

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (CID 51068659) is 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is CFSYXSICZPSKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-20-25(19-31(16-17-34-2)27(33)24-14-7-8-15-26(24)29)28(32(30-20)21-10-5-4-6-11-21)36-23-13-9-12-22(18-23)35-3/h4-15,18H,16-17,19H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 506.00 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51068659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).