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

C28H28ClFN4O2 — CID 51068306

IUPAC2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H28ClFN4O2/c1-32(2)27-24(19-33(17-18-36-3)28(35)23-11-7-8-12-25(23)29)26(20-9-5-4-6-10-20)31-34(27)22-15-13-21(30)14-16-22/h4-16H,17-19H2,1-3H3
InChIKeyLTCJHUHHYZZLGG-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.69
Rot. Bonds9

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

2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 51068306) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID51068306
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H28ClFN4O2/c1-32(2)27-24(19-33(17-18-36-3)28(35)23-11-7-8-12-25(23)29)26(20-9-5-4-6-10-20)31-34(27)22-15-13-21(30)14-16-22/h4-16H,17-19H2,1-3H3
InChIKeyLTCJHUHHYZZLGG-UHFFFAOYSA-N
XLogP5.69
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 51068306) is 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is LTCJHUHHYZZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-32(2)27-24(19-33(17-18-36-3)28(35)23-11-7-8-12-25(23)29)26(20-9-5-4-6-10-20)31-34(27)22-15-13-21(30)14-16-22/h4-16H,17-19H2,1-3H3.
What are the key properties of 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 507.01 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 51068306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).