N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline

C20H22N4O2 — CID 167839800

IUPACN-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
SMILESCOc1cc(C(C)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccn1
InChIInChI=1S/C20H22N4O2/c1-13(14-6-8-21-19(11-14)25-2)22-16-5-3-4-15(10-16)20-17-12-26-9-7-18(17)23-24-20/h3-6,8,10-11,13,22H,7,9,12H2,1-2H3,(H,23,24)
InChIKeyRHVDJXXTUNUDDT-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.73
Rot. Bonds5

About N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline

N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline (PubChem CID 167839800) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline.

Molecular Properties

Compound NameN-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
PubChem CID167839800
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
SMILESCOc1cc(C(C)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccn1
InChIInChI=1S/C20H22N4O2/c1-13(14-6-8-21-19(11-14)25-2)22-16-5-3-4-15(10-16)20-17-12-26-9-7-18(17)23-24-20/h3-6,8,10-11,13,22H,7,9,12H2,1-2H3,(H,23,24)
InChIKeyRHVDJXXTUNUDDT-UHFFFAOYSA-N
XLogP3.73
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

A-674563
CID 11314340
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
5-{5-[(2S)-2-amino-3-cyclohexylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647008
5-{5-[(2S)-2-amino-2-phenylethoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647009
5-{5-[(3S)-3-amino-4-phenylbutoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647010
5-(5-{[(4R)-4-amino-5-phenylpentyl]oxy}pyridin-3-yl)-3-methyl-1H-indazole
CID 23647011
5-{5-[(2R)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647015
3-[(2S)-2-amino-3-phenylpropoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647437
N-[2-(4-phenyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)ethyl]acetamide
CID 24955343
1H-Pyrazolo[4,3-c]pyridine, 4-(cyclohexyloxy)-3-[(1E)-2-(1-Methyl-1H-pyrazol-4-yl)ethenyl]-
CID 56943105
5-(1-methylpyrazol-4-yl)-3-[6-[(3R)-piperidin-3-yl]oxy-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71253513
1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The IUPAC name of N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline (CID 167839800) is N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline.
What is the SMILES notation for N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The canonical SMILES for N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline is COc1cc(C(C)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccn1.
What is the InChIKey of N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The InChIKey is RHVDJXXTUNUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13(14-6-8-21-19(11-14)25-2)22-16-5-3-4-15(10-16)20-17-12-26-9-7-18(17)23-24-20/h3-6,8,10-11,13,22H,7,9,12H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline has a molecular weight of 350.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-4-pyridinyl)ethyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline is sourced from PubChem (CID 167839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).