5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide

C23H22N6O4S — CID 42368417

IUPAC5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(-n2cc(CNC(=O)Cn3cc(NC(=O)c4ccc(C(C)=O)s4)cn3)cn2)c1
InChIInChI=1S/C23H22N6O4S/c1-15(30)20-6-7-21(34-20)23(32)27-17-11-25-28(13-17)14-22(31)24-9-16-10-26-29(12-16)18-4-3-5-19(8-18)33-2/h3-8,10-13H,9,14H2,1-2H3,(H,24,31)(H,27,32)
InChIKeyBKRYJIVBPQFODU-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.91
Rot. Bonds9

About 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide

5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 42368417) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide
PubChem CID42368417
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(-n2cc(CNC(=O)Cn3cc(NC(=O)c4ccc(C(C)=O)s4)cn3)cn2)c1
InChIInChI=1S/C23H22N6O4S/c1-15(30)20-6-7-21(34-20)23(32)27-17-11-25-28(13-17)14-22(31)24-9-16-10-26-29(12-16)18-4-3-5-19(8-18)33-2/h3-8,10-13H,9,14H2,1-2H3,(H,24,31)(H,27,32)
InChIKeyBKRYJIVBPQFODU-UHFFFAOYSA-N
XLogP2.91
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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2-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]acetamide
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CID 86848803
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CID 154911334
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CID 97138809
2-[4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500639
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 52553185
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452
3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 42368417) is 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide is COc1cccc(-n2cc(CNC(=O)Cn3cc(NC(=O)c4ccc(C(C)=O)s4)cn3)cn2)c1.
What is the InChIKey of 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is BKRYJIVBPQFODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-15(30)20-6-7-21(34-20)23(32)27-17-11-25-28(13-17)14-22(31)24-9-16-10-26-29(12-16)18-4-3-5-19(8-18)33-2/h3-8,10-13H,9,14H2,1-2H3,(H,24,31)(H,27,32).
What are the key properties of 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide?
5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[1-[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methylamino]-2-oxoethyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).