2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile

C21H23N5O2 — CID 90972646

IUPAC2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(OCCOC(C)C)c3c2)C1C#N
InChIInChI=1S/C21H23N5O2/c1-12(2)27-7-8-28-21-16-9-15(5-6-19(16)25-26-21)20-17(10-22)13(3)24-14(4)18(20)11-23/h5-6,9,12,17,20H,7-8H2,1-4H3,(H,25,26)
InChIKeyPDPVWAYJDRKXJH-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.86
Rot. Bonds6

About 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile

2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 90972646) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID90972646
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(OCCOC(C)C)c3c2)C1C#N
InChIInChI=1S/C21H23N5O2/c1-12(2)27-7-8-28-21-16-9-15(5-6-19(16)25-26-21)20-17(10-22)13(3)24-14(4)18(20)11-23/h5-6,9,12,17,20H,7-8H2,1-4H3,(H,25,26)
InChIKeyPDPVWAYJDRKXJH-UHFFFAOYSA-N
XLogP3.86
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 25218423
5-[(3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 25218422
3,5-bis(4-propan-2-yloxyphenyl)-1H-indazole
CID 134179643
3-(naphthalen-1-ylmethoxy)-1H-indazole
CID 154487473
5-[[3-(methoxymethyl)-1H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 25218425
4-(3-methoxy-1H-indazol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 90949339
2,6-bis(difluoromethyl)-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
CID 91407921
2,6-dimethyl-4-[3-(2-piperidin-1-ylethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile
CID 91808180
6-Amino-3-methyl-4-[4-(propan-2-yloxy)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3375296
Cambridge id 5308680
CID 2840561
3-Ethoxy-1H-indazole
CID 13143675
4-[3-(3,5-difluorophenoxy)-1H-indazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 44547996

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile (CID 90972646) is 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile is CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(OCCOC(C)C)c3c2)C1C#N.
What is the InChIKey of 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is PDPVWAYJDRKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12(2)27-7-8-28-21-16-9-15(5-6-19(16)25-26-21)20-17(10-22)13(3)24-14(4)18(20)11-23/h5-6,9,12,17,20H,7-8H2,1-4H3,(H,25,26).
What are the key properties of 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile?
2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 377.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(2-propan-2-yloxyethoxy)-1H-indazol-5-yl]-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 90972646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).