N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide

C26H30Cl2N4O2 — CID 4552306

IUPACN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H30Cl2N4O2/c1-17(2)15-31(25(34)18-11-19(27)13-20(28)12-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3,(H,29,33)
InChIKeyCBPGLFMUYRRUKI-UHFFFAOYSA-N
MW501.46 g/mol
LogP6.21
Rot. Bonds7

About N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide

N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide (PubChem CID 4552306) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide
PubChem CID4552306
Molecular FormulaC26H30Cl2N4O2
Molecular Weight501.46 g/mol
Exact Mass500.17
IUPAC NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H30Cl2N4O2/c1-17(2)15-31(25(34)18-11-19(27)13-20(28)12-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3,(H,29,33)
InChIKeyCBPGLFMUYRRUKI-UHFFFAOYSA-N
XLogP6.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
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-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide (CID 4552306) is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide?
The InChIKey is CBPGLFMUYRRUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-17(2)15-31(25(34)18-11-19(27)13-20(28)12-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3,(H,29,33).
What are the key properties of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide?
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide has a molecular weight of 501.46 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3,5-dichloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4552306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).