methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate

C22H29N5O4S — CID 26146825

About methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate

methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate (PubChem CID 26146825) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate
• PubChem CID: 26146825
• Molecular Formula: C22H29N5O4S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.19
• IUPAC Name: methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccc(NC(C)=O)s1)CC2
• InChI: InChI=1S/C22H29N5O4S/c1-14(28)24-19-6-5-16(32-19)12-26-10-8-18-17(13-26)21(25-27(18)11-15-3-4-15)22(30)23-9-7-20(29)31-2/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,30)(H,24,28)
• InChIKey: NJSIODYHUUDNCR-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate (CID 26146825) is methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccc(NC(C)=O)s1)CC2.

What is the InChIKey of methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate?

The InChIKey is NJSIODYHUUDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-14(28)24-19-6-5-16(32-19)12-26-10-8-18-17(13-26)21(25-27(18)11-15-3-4-15)22(30)23-9-7-20(29)31-2/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,30)(H,24,28).

What are the key properties of methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate?

methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 459.57 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[(5-acetamidothiophen-2-yl)methyl]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 26146825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).