N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide

C26H32ClFN4O — CID 70817048

IUPACN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(CN(C)C)c(F)c1
InChIInChI=1S/C26H32ClFN4O/c1-17(18-10-11-19(16-31(5)6)23(28)12-18)25(33)29-15-22-14-24(26(2,3)4)30-32(22)21-9-7-8-20(27)13-21/h7-14,17H,15-16H2,1-6H3,(H,29,33)
InChIKeyAJALSFSHXGWQCS-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.44
Rot. Bonds7

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide (PubChem CID 70817048) has the molecular formula C26H32ClFN4O and a molecular weight of 471.02 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
PubChem CID70817048
Molecular FormulaC26H32ClFN4O
Molecular Weight471.02 g/mol
Exact Mass470.22
IUPAC NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(CN(C)C)c(F)c1
InChIInChI=1S/C26H32ClFN4O/c1-17(18-10-11-19(16-31(5)6)23(28)12-18)25(33)29-15-22-14-24(26(2,3)4)30-32(22)21-9-7-8-20(27)13-21/h7-14,17H,15-16H2,1-6H3,(H,29,33)
InChIKeyAJALSFSHXGWQCS-UHFFFAOYSA-N
XLogP5.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
CID 70816100
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide (CID 70817048) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(CN(C)C)c(F)c1.
What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide?
The InChIKey is AJALSFSHXGWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O/c1-17(18-10-11-19(16-31(5)6)23(28)12-18)25(33)29-15-22-14-24(26(2,3)4)30-32(22)21-9-7-8-20(27)13-21/h7-14,17H,15-16H2,1-6H3,(H,29,33).
What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide?
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide has a molecular weight of 471.02 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide is sourced from PubChem (CID 70817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).