(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide

C22H32ClN3O — CID 7271313

IUPAC(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
SMILESC[C@@H](CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)CC(C)(C)C
InChIInChI=1S/C22H32ClN3O/c1-15(14-21(2,3)4)12-20(27)24-19-13-18(22(5,6)7)25-26(19)17-11-9-8-10-16(17)23/h8-11,13,15H,12,14H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyBQLXDGRCTXHLHG-HNNXBMFYSA-N
MW389.97 g/mol
LogP6.22
Rot. Bonds5

About (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide

(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide (PubChem CID 7271313) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound Name(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
PubChem CID7271313
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
SMILESC[C@@H](CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)CC(C)(C)C
InChIInChI=1S/C22H32ClN3O/c1-15(14-21(2,3)4)12-20(27)24-19-13-18(22(5,6)7)25-26(19)17-11-9-8-10-16(17)23/h8-11,13,15H,12,14H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyBQLXDGRCTXHLHG-HNNXBMFYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7499427
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 42732139
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
CID 3536089
[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 42961327
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
2-[benzyl(dimethylcarbamoyl)amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 42736783
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 3658654
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]propanamide
CID 46087757

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide?
The IUPAC name of (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide (CID 7271313) is (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide?
The canonical SMILES for (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide is C[C@@H](CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)CC(C)(C)C.
What is the InChIKey of (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide?
The InChIKey is BQLXDGRCTXHLHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32ClN3O/c1-15(14-21(2,3)4)12-20(27)24-19-13-18(22(5,6)7)25-26(19)17-11-9-8-10-16(17)23/h8-11,13,15H,12,14H2,1-7H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide?
(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide has a molecular weight of 389.97 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 7271313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).