N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

C26H31ClN4O2 — CID 42732388

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(C)C
InChIInChI=1S/C26H31ClN4O2/c1-17(2)30(25(33)19-12-8-7-11-18(19)3)16-24(32)28-23-15-22(26(4,5)6)29-31(23)21-14-10-9-13-20(21)27/h7-15,17H,16H2,1-6H3,(H,28,32)
InChIKeyZAIQTNHULFBEOU-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.62
Rot. Bonds6

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 42732388) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID42732388
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(C)C
InChIInChI=1S/C26H31ClN4O2/c1-17(2)30(25(33)19-12-8-7-11-18(19)3)16-24(32)28-23-15-22(26(4,5)6)29-31(23)21-14-10-9-13-20(21)27/h7-15,17H,16H2,1-6H3,(H,28,32)
InChIKeyZAIQTNHULFBEOU-UHFFFAOYSA-N
XLogP5.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.62
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-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (CID 42732388) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is Cc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(C)C.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is ZAIQTNHULFBEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-17(2)30(25(33)19-12-8-7-11-18(19)3)16-24(32)28-23-15-22(26(4,5)6)29-31(23)21-14-10-9-13-20(21)27/h7-15,17H,16H2,1-6H3,(H,28,32).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 467.01 g/mol, XLogP of 5.62, 6 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-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 42732388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).