N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C22H30N4O3 — CID 110622743

IUPACN-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2n[nH]c3c2CCCC3)N2CCCC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-28-19-10-9-15(13-20(19)29-2)18(26-11-5-6-12-26)14-23-22(27)21-16-7-3-4-8-17(16)24-25-21/h9-10,13,18H,3-8,11-12,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyZJGHFNAKTKZUFJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 110622743) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID110622743
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2n[nH]c3c2CCCC3)N2CCCC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-28-19-10-9-15(13-20(19)29-2)18(26-11-5-6-12-26)14-23-22(27)21-16-7-3-4-8-17(16)24-25-21/h9-10,13,18H,3-8,11-12,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyZJGHFNAKTKZUFJ-UHFFFAOYSA-N
XLogP2.87
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388851
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110621461
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 112505140
N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylbutanamide
CID 112505175
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 39865956
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 46921220
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N'-[1-(3,4-dimethoxyphenyl)ethenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 4230884
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
N-[(4-butoxy-3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112824285
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 25484973

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 110622743) is N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is COc1ccc(C(CNC(=O)c2n[nH]c3c2CCCC3)N2CCCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is ZJGHFNAKTKZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-28-19-10-9-15(13-20(19)29-2)18(26-11-5-6-12-26)14-23-22(27)21-16-7-3-4-8-17(16)24-25-21/h9-10,13,18H,3-8,11-12,14H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 110622743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).