2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

C26H30Cl2FN5O2 — CID 46078921

IUPAC2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2FN5O2/c1-18-23(17-33(13-14-36-3)26(35)22-8-7-19(27)15-24(22)28)25(32-11-9-31(2)10-12-32)34(30-18)21-6-4-5-20(29)16-21/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyDAZMLQAGWXPQKZ-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.67
Rot. Bonds8

About 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 46078921) has the molecular formula C26H30Cl2FN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID46078921
Molecular FormulaC26H30Cl2FN5O2
Molecular Weight534.46 g/mol
Exact Mass533.18
IUPAC Name2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2FN5O2/c1-18-23(17-33(13-14-36-3)26(35)22-8-7-19(27)15-24(22)28)25(32-11-9-31(2)10-12-32)34(30-18)21-6-4-5-20(29)16-21/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyDAZMLQAGWXPQKZ-UHFFFAOYSA-N
XLogP4.67
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 5121984
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
3-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-(3-methyl-1H-pyrazol-1-yl)pyridazine
CID 25667822
3-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazine
CID 25667900
3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine
CID 25668064
1-(2,4-dichlorobenzoyl)-4-(3-phenyl-1H-pyrazol-5-yl)piperazine
CID 75527212
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962932
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126963027
N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3719849
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4331852
4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5027234
(2-chloro-4,5-difluorophenyl)(4-(6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazin-3-yl)piperazin-1-yl)methanone
CID 25667953

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 46078921) is 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is DAZMLQAGWXPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O2/c1-18-23(17-33(13-14-36-3)26(35)22-8-7-19(27)15-24(22)28)25(32-11-9-31(2)10-12-32)34(30-18)21-6-4-5-20(29)16-21/h4-8,15-16H,9-14,17H2,1-3H3.
What are the key properties of 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 534.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 46078921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).