3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide

C27H32Cl2FN5O — CID 46078946

IUPAC3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCCN1CCN(c2c(CN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H32Cl2FN5O/c1-5-32-11-13-33(14-12-32)26-23(19(4)31-35(26)22-8-6-7-21(30)16-22)17-34(18(2)3)27(36)20-9-10-24(28)25(29)15-20/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyGREGUXSDXJJGIS-UHFFFAOYSA-N
MW532.49 g/mol
LogP5.82
Rot. Bonds7

About 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide

3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46078946) has the molecular formula C27H32Cl2FN5O and a molecular weight of 532.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46078946
Molecular FormulaC27H32Cl2FN5O
Molecular Weight532.49 g/mol
Exact Mass531.20
IUPAC Name3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCCN1CCN(c2c(CN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H32Cl2FN5O/c1-5-32-11-13-33(14-12-32)26-23(19(4)31-35(26)22-8-6-7-21(30)16-22)17-34(18(2)3)27(36)20-9-10-24(28)25(29)15-20/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyGREGUXSDXJJGIS-UHFFFAOYSA-N
XLogP5.82
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide (CID 46078946) is 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide is CCN1CCN(c2c(CN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is GREGUXSDXJJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O/c1-5-32-11-13-33(14-12-32)26-23(19(4)31-35(26)22-8-6-7-21(30)16-22)17-34(18(2)3)27(36)20-9-10-24(28)25(29)15-20/h6-10,15-16,18H,5,11-14,17H2,1-4H3.
What are the key properties of 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide?
3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 532.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46078946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).