(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

C22H25N3O3 — CID 58824981

IUPAC(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCCOc1cccc(Nc2n[nH]c3c2[C@@H](CC)c2cc(OC)c(OC)cc2-3)c1
InChIInChI=1S/C22H25N3O3/c1-5-15-16-11-18(26-3)19(27-4)12-17(16)21-20(15)22(25-24-21)23-13-8-7-9-14(10-13)28-6-2/h7-12,15H,5-6H2,1-4H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyVHXXNZVNRKJVIL-HNNXBMFYSA-N
MW379.46 g/mol
LogP5.09
Rot. Bonds7

About (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (PubChem CID 58824981) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.

Molecular Properties

Compound Name(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
PubChem CID58824981
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCCOc1cccc(Nc2n[nH]c3c2[C@@H](CC)c2cc(OC)c(OC)cc2-3)c1
InChIInChI=1S/C22H25N3O3/c1-5-15-16-11-18(26-3)19(27-4)12-17(16)21-20(15)22(25-24-21)23-13-8-7-9-14(10-13)28-6-2/h7-12,15H,5-6H2,1-4H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyVHXXNZVNRKJVIL-HNNXBMFYSA-N
XLogP5.09
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The IUPAC name of (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (CID 58824981) is (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.
What is the SMILES notation for (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The canonical SMILES for (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is CCOc1cccc(Nc2n[nH]c3c2[C@@H](CC)c2cc(OC)c(OC)cc2-3)c1.
What is the InChIKey of (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The InChIKey is VHXXNZVNRKJVIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-15-16-11-18(26-3)19(27-4)12-17(16)21-20(15)22(25-24-21)23-13-8-7-9-14(10-13)28-6-2/h7-12,15H,5-6H2,1-4H3,(H2,23,24,25)/t15-/m0/s1.
What are the key properties of (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
(4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine has a molecular weight of 379.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-ethoxyphenyl)-4-ethyl-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 58824981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).