N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

C28H26ClFN4O2 — CID 3719849

IUPACN-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H26ClFN4O2/c1-2-3-16-33(28(36)21-10-7-11-22(29)17-21)19-27(35)31-26-18-25(20-8-5-4-6-9-20)32-34(26)24-14-12-23(30)13-15-24/h4-15,17-18H,2-3,16,19H2,1H3,(H,31,35)
InChIKeyQMULFXUUZOREIF-UHFFFAOYSA-N
MW504.99 g/mol
LogP6.21
Rot. Bonds9

About N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 3719849) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID3719849
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC NameN-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H26ClFN4O2/c1-2-3-16-33(28(36)21-10-7-11-22(29)17-21)19-27(35)31-26-18-25(20-8-5-4-6-9-20)32-34(26)24-14-12-23(30)13-15-24/h4-15,17-18H,2-3,16,19H2,1H3,(H,31,35)
InChIKeyQMULFXUUZOREIF-UHFFFAOYSA-N
XLogP6.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 3719849) is N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is QMULFXUUZOREIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-2-3-16-33(28(36)21-10-7-11-22(29)17-21)19-27(35)31-26-18-25(20-8-5-4-6-9-20)32-34(26)24-14-12-23(30)13-15-24/h4-15,17-18H,2-3,16,19H2,1H3,(H,31,35).
What are the key properties of N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 504.99 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).