N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine

C23H21ClN4O — CID 45190278

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
SMILESClc1ccc(-c2ccc(CNC3CCCc4c3cnn4-c3ccccn3)o2)cc1
InChIInChI=1S/C23H21ClN4O/c24-17-9-7-16(8-10-17)22-12-11-18(29-22)14-26-20-4-3-5-21-19(20)15-27-28(21)23-6-1-2-13-25-23/h1-2,6-13,15,20,26H,3-5,14H2
InChIKeyKHGMKINDJVTOTE-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.35
Rot. Bonds5

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 45190278) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID45190278
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
SMILESClc1ccc(-c2ccc(CNC3CCCc4c3cnn4-c3ccccn3)o2)cc1
InChIInChI=1S/C23H21ClN4O/c24-17-9-7-16(8-10-17)22-12-11-18(29-22)14-26-20-4-3-5-21-19(20)15-27-28(21)23-6-1-2-13-25-23/h1-2,6-13,15,20,26H,3-5,14H2
InChIKeyKHGMKINDJVTOTE-UHFFFAOYSA-N
XLogP5.35
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine (CID 45190278) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine is Clc1ccc(-c2ccc(CNC3CCCc4c3cnn4-c3ccccn3)o2)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is KHGMKINDJVTOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-17-9-7-16(8-10-17)22-12-11-18(29-22)14-26-20-4-3-5-21-19(20)15-27-28(21)23-6-1-2-13-25-23/h1-2,6-13,15,20,26H,3-5,14H2.
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 404.90 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 45190278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).