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

C19H18N4O3S — CID 11349566

IUPAC5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESNCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c20-8-12(11-4-2-1-3-5-11)18(24)23-9-13-14(10-23)21-22-17(13)15-6-7-16(27-15)19(25)26/h1-7,12H,8-10,20H2,(H,21,22)(H,25,26)
InChIKeyPKYNENJUUPDWKO-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.42
Rot. Bonds5

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

5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 11349566) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID11349566
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESNCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c20-8-12(11-4-2-1-3-5-11)18(24)23-9-13-14(10-23)21-22-17(13)15-6-7-16(27-15)19(25)26/h1-7,12H,8-10,20H2,(H,21,22)(H,25,26)
InChIKeyPKYNENJUUPDWKO-UHFFFAOYSA-N
XLogP2.42
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-Oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365314
2-[3-Tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365588
4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11258321
4-[5-[4-amino-2-(2,3-difluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11281735
4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11292720
4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11774182
(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
CID 159589987
(3AR,4R,6AS)-4-(4-Fluorophenyl)-2-[5-(thiophen-2-YL)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[C]pyrrol-4-OL
CID 92409241
(3AR,4R,6AS)-4-(2-Fluorophenyl)-2-[5-(thiophen-2-YL)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[C]pyrrol-4-OL
CID 92413917
4-(6-oxo-3-phenyl-4-(2-thienyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid
CID 20107379
Methyl 4-[6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-4-YL]benzoate
CID 20854739
4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11257384

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 11349566) is 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is NCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1.
What is the InChIKey of 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is PKYNENJUUPDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-8-12(11-4-2-1-3-5-11)18(24)23-9-13-14(10-23)21-22-17(13)15-6-7-16(27-15)19(25)26/h1-7,12H,8-10,20H2,(H,21,22)(H,25,26).
What are the key properties of 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11349566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).