2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

C28H27ClFN3O3 — CID 71958625

IUPAC2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(CCOC)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27ClFN3O3/c1-3-26-24(19-32(17-18-35-2)27(34)23-11-7-8-12-25(23)29)28(36-22-9-5-4-6-10-22)33(31-26)21-15-13-20(30)14-16-21/h4-16H,3,17-19H2,1-2H3
InChIKeyZUOMNYDSOARQAY-UHFFFAOYSA-N
MW507.99 g/mol
LogP6.31
Rot. Bonds10

About 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 71958625) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID71958625
Molecular FormulaC28H27ClFN3O3
Molecular Weight507.99 g/mol
Exact Mass507.17
IUPAC Name2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(CCOC)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27ClFN3O3/c1-3-26-24(19-32(17-18-35-2)27(34)23-11-7-8-12-25(23)29)28(36-22-9-5-4-6-10-22)33(31-26)21-15-13-20(30)14-16-21/h4-16H,3,17-19H2,1-2H3
InChIKeyZUOMNYDSOARQAY-UHFFFAOYSA-N
XLogP6.31
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 71956977
2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068659
2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51068306
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135665
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135679
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 51066691
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135677
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 51068632
2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068869

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 71958625) is 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(CCOC)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is ZUOMNYDSOARQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-3-26-24(19-32(17-18-35-2)27(34)23-11-7-8-12-25(23)29)28(36-22-9-5-4-6-10-22)33(31-26)21-15-13-20(30)14-16-21/h4-16H,3,17-19H2,1-2H3.
What are the key properties of 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 507.99 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 71958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).