5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid

C20H20N4O3S — CID 11452254

IUPAC5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27)
InChIKeyHLDLRKZWBCBXLY-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.81
Rot. Bonds6

About 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid

5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 11452254) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID11452254
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27)
InChIKeyHLDLRKZWBCBXLY-UHFFFAOYSA-N
XLogP2.81
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 11452254) is 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1.
What is the InChIKey of 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is HLDLRKZWBCBXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27).
What are the key properties of 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11452254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).