4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C22H21ClN4O3 — CID 11154495

IUPAC4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c23-16-3-1-2-15(10-16)17(8-9-24)21(28)27-11-18-19(12-27)25-26-20(18)13-4-6-14(7-5-13)22(29)30/h1-7,10,17H,8-9,11-12,24H2,(H,25,26)(H,29,30)
InChIKeyGNHGRFYMVHOCQV-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.40
Rot. Bonds6

About 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 11154495) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID11154495
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c23-16-3-1-2-15(10-16)17(8-9-24)21(28)27-11-18-19(12-27)25-26-20(18)13-4-6-14(7-5-13)22(29)30/h1-7,10,17H,8-9,11-12,24H2,(H,25,26)(H,29,30)
InChIKeyGNHGRFYMVHOCQV-UHFFFAOYSA-N
XLogP3.40
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 11154495) is 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccc(Cl)c1.
What is the InChIKey of 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is GNHGRFYMVHOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c23-16-3-1-2-15(10-16)17(8-9-24)21(28)27-11-18-19(12-27)25-26-20(18)13-4-6-14(7-5-13)22(29)30/h1-7,10,17H,8-9,11-12,24H2,(H,25,26)(H,29,30).
What are the key properties of 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 424.89 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 11154495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).