N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide

C17H20N4O3S — CID 155870853

IUPACN,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide
SMILESCN(C)C(=O)COCc1n[nH]c2c1CN(C(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C17H20N4O3S/c1-20(2)17(23)11-24-10-15-13-8-21(9-14(13)18-19-15)16(22)6-5-12-4-3-7-25-12/h3-7H,8-11H2,1-2H3,(H,18,19)/b6-5+
InChIKeyHILBGWHSDZRBGR-AATRIKPKSA-N
MW360.44 g/mol
LogP1.63
Rot. Bonds6

About N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide

N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide (PubChem CID 155870853) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide
PubChem CID155870853
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide
SMILESCN(C)C(=O)COCc1n[nH]c2c1CN(C(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C17H20N4O3S/c1-20(2)17(23)11-24-10-15-13-8-21(9-14(13)18-19-15)16(22)6-5-12-4-3-7-25-12/h3-7H,8-11H2,1-2H3,(H,18,19)/b6-5+
InChIKeyHILBGWHSDZRBGR-AATRIKPKSA-N
XLogP1.63
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol
CID 97410202
3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 97520287
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 97520294
3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 118742808
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
CID 118745746
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 155863218
ethyl 5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 69253669
N-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide
CID 46990475
N,N-dimethyl-2-[[5-(4-methylthiophene-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide
CID 155870738

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide (CID 155870853) is N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide is CN(C)C(=O)COCc1n[nH]c2c1CN(C(=O)/C=C/c1cccs1)C2.
What is the InChIKey of N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide?
The InChIKey is HILBGWHSDZRBGR-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-20(2)17(23)11-24-10-15-13-8-21(9-14(13)18-19-15)16(22)6-5-12-4-3-7-25-12/h3-7H,8-11H2,1-2H3,(H,18,19)/b6-5+.
What are the key properties of N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide?
N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide has a molecular weight of 360.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide is sourced from PubChem (CID 155870853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).