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

C22H20ClFN4O3 — CID 11224537

IUPAC4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)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)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H20ClFN4O3/c23-17-6-5-14(9-18(17)24)15(7-8-25)21(29)28-10-16-19(11-28)26-27-20(16)12-1-3-13(4-2-12)22(30)31/h1-6,9,15H,7-8,10-11,25H2,(H,26,27)(H,30,31)
InChIKeyQHSHBTSICMWYIA-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.54
Rot. Bonds6

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

4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 11224537) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID11224537
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)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)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H20ClFN4O3/c23-17-6-5-14(9-18(17)24)15(7-8-25)21(29)28-10-16-19(11-28)26-27-20(16)12-1-3-13(4-2-12)22(30)31/h1-6,9,15H,7-8,10-11,25H2,(H,26,27)(H,30,31)
InChIKeyQHSHBTSICMWYIA-UHFFFAOYSA-N
XLogP3.54
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.54
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-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 11224537) is 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)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)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is QHSHBTSICMWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-17-6-5-14(9-18(17)24)15(7-8-25)21(29)28-10-16-19(11-28)26-27-20(16)12-1-3-13(4-2-12)22(30)31/h1-6,9,15H,7-8,10-11,25H2,(H,26,27)(H,30,31).
What are the key properties of 4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 442.88 g/mol, XLogP of 3.54, 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-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 11224537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).