N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide

C31H34N4O2S — CID 3992455

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)C(Cc1ccccc1)NC(=O)CSc1ccccc1
InChIInChI=1S/C31H34N4O2S/c1-22-13-11-12-18-26(22)35-28(20-27(34-35)31(2,3)4)33-30(37)25(19-23-14-7-5-8-15-23)32-29(36)21-38-24-16-9-6-10-17-24/h5-18,20,25H,19,21H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyKAUNKESYDBJPBO-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.94
Rot. Bonds9

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide (PubChem CID 3992455) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide
PubChem CID3992455
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)C(Cc1ccccc1)NC(=O)CSc1ccccc1
InChIInChI=1S/C31H34N4O2S/c1-22-13-11-12-18-26(22)35-28(20-27(34-35)31(2,3)4)33-30(37)25(19-23-14-7-5-8-15-23)32-29(36)21-38-24-16-9-6-10-17-24/h5-18,20,25H,19,21H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyKAUNKESYDBJPBO-UHFFFAOYSA-N
XLogP5.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3979358
N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide
CID 98402824
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylpropanamide
CID 42732476
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 1052243
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide
CID 4536485
(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 1052140

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide (CID 3992455) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)C(Cc1ccccc1)NC(=O)CSc1ccccc1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide?
The InChIKey is KAUNKESYDBJPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-22-13-11-12-18-26(22)35-28(20-27(34-35)31(2,3)4)33-30(37)25(19-23-14-7-5-8-15-23)32-29(36)21-38-24-16-9-6-10-17-24/h5-18,20,25H,19,21H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide has a molecular weight of 526.71 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenyl-2-[(2-phenylsulfanylacetyl)amino]propanamide is sourced from PubChem (CID 3992455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).