3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol

C21H22ClN3O3 — CID 90795983

IUPAC3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol
SMILESCOc1cc2c3[nH][nH]c(NCc4ccccc4Cl)c-3cc2cc1OCCCO
InChIInChI=1S/C21H22ClN3O3/c1-27-18-11-15-14(10-19(18)28-8-4-7-26)9-16-20(15)24-25-21(16)23-12-13-5-2-3-6-17(13)22/h2-3,5-6,9-11,23-26H,4,7-8,12H2,1H3
InChIKeyQZBAFHAMEZRVPH-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.64
Rot. Bonds8

About 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol

3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol (PubChem CID 90795983) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol
PubChem CID90795983
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol
SMILESCOc1cc2c3[nH][nH]c(NCc4ccccc4Cl)c-3cc2cc1OCCCO
InChIInChI=1S/C21H22ClN3O3/c1-27-18-11-15-14(10-19(18)28-8-4-7-26)9-16-20(15)24-25-21(16)23-12-13-5-2-3-6-17(13)22/h2-3,5-6,9-11,23-26H,4,7-8,12H2,1H3
InChIKeyQZBAFHAMEZRVPH-UHFFFAOYSA-N
XLogP4.64
TPSA82.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3-chloro-4-fluoroanilino)-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol
CID 91155963
N-[(3-fluorophenyl)methyl]-6,7-dimethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
CID 91428886
N-(3-chloro-4-methoxyphenyl)-6,7-dimethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
CID 90787776
N-(2,4-dichlorophenyl)-6,7-dimethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
CID 90889419
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxyaniline
CID 82539005
N-(3-iodophenyl)-7-methoxy-6-phenylmethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
CID 90990929
2-N-[(2-chlorophenyl)methyl]-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891792
N-[(2-chlorophenyl)methyl]-5-methoxy-2-methylpyridin-4-amine
CID 106660234
2-(2-chlorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 2520945
3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol
CID 141367658
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol (CID 90795983) is 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol is COc1cc2c3[nH][nH]c(NCc4ccccc4Cl)c-3cc2cc1OCCCO.
What is the InChIKey of 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol?
The InChIKey is QZBAFHAMEZRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-18-11-15-14(10-19(18)28-8-4-7-26)9-16-20(15)24-25-21(16)23-12-13-5-2-3-6-17(13)22/h2-3,5-6,9-11,23-26H,4,7-8,12H2,1H3.
What are the key properties of 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol?
3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol has a molecular weight of 399.88 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-chlorophenyl)methylamino]-7-methoxy-1,2-dihydroindeno[1,2-c]pyrazol-6-yl]oxy]propan-1-ol is sourced from PubChem (CID 90795983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).