N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

C32H32N4O3S — CID 121231484

IUPACN-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
InChIInChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
InChIKeyYEDMOKVDDMHGJC-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.12
Rot. Bonds11

About N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 121231484) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID121231484
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC NameN-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
InChIInChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
InChIKeyYEDMOKVDDMHGJC-UHFFFAOYSA-N
XLogP6.12
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
CID 155554067
N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 172579263
1-benzyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 16334006
1-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 16377392
1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 25375654
1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 25375660
N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-ethyl-5-phenylthiophene-2-carboxamide
CID 129605549
1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2320241
N-[(4-methoxyphenyl)methyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208073
N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 10092573
1-Benzothiophen-3-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551624
N-[3-[1-(2-thiophen-2-ylethenyl)indazol-6-yl]oxyphenyl]benzamide
CID 69372233

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (CID 121231484) is N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is YEDMOKVDDMHGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37).
What are the key properties of N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121231484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).