5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one

C21H21ClN4O — CID 67062689

IUPAC5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
SMILESN[C@@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O/c22-18-4-1-14(2-5-18)9-19(23)7-8-26-13-17(12-24-26)15-3-6-20-16(10-15)11-21(27)25-20/h1-6,10,12-13,19H,7-9,11,23H2,(H,25,27)/t19-/m0/s1
InChIKeyLVYJAWYFIIHXFL-IBGZPJMESA-N
MW380.88 g/mol
LogP3.66
Rot. Bonds6

About 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one

5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one (PubChem CID 67062689) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
PubChem CID67062689
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
SMILESN[C@@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O/c22-18-4-1-14(2-5-18)9-19(23)7-8-26-13-17(12-24-26)15-3-6-20-16(10-15)11-21(27)25-20/h1-6,10,12-13,19H,7-9,11,23H2,(H,25,27)/t19-/m0/s1
InChIKeyLVYJAWYFIIHXFL-IBGZPJMESA-N
XLogP3.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one (CID 67062689) is 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one is N[C@@H](CCn1cc(-c2ccc3c(c2)CC(=O)N3)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is LVYJAWYFIIHXFL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-18-4-1-14(2-5-18)9-19(23)7-8-26-13-17(12-24-26)15-3-6-20-16(10-15)11-21(27)25-20/h1-6,10,12-13,19H,7-9,11,23H2,(H,25,27)/t19-/m0/s1.
What are the key properties of 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one?
5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 380.88 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 67062689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).