N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide

C21H26N6O3 — CID 139012582

IUPACN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(CN2CCC(NC(=O)c3cn[nH]c3-c3cnn(C)c3)C2)cc(OC)c1
InChIInChI=1S/C21H26N6O3/c1-26-12-15(9-23-26)20-19(10-22-25-20)21(28)24-16-4-5-27(13-16)11-14-6-17(29-2)8-18(7-14)30-3/h6-10,12,16H,4-5,11,13H2,1-3H3,(H,22,25)(H,24,28)
InChIKeyAVQPTLAPRUJIOG-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.83
Rot. Bonds7

About N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide

N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide (PubChem CID 139012582) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide
PubChem CID139012582
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(CN2CCC(NC(=O)c3cn[nH]c3-c3cnn(C)c3)C2)cc(OC)c1
InChIInChI=1S/C21H26N6O3/c1-26-12-15(9-23-26)20-19(10-22-25-20)21(28)24-16-4-5-27(13-16)11-14-6-17(29-2)8-18(7-14)30-3/h6-10,12,16H,4-5,11,13H2,1-3H3,(H,22,25)(H,24,28)
InChIKeyAVQPTLAPRUJIOG-UHFFFAOYSA-N
XLogP1.83
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 71921942
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 167940401
2-amino-N-(1-benzylpyrrolidin-3-yl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326299
N-(1-benzylpyrrolidin-3-yl)-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 139011250
1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
CID 124777389
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
4-amino-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butanamide
CID 119897168
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-methoxypiperidine-4-carboxamide
CID 119897156
N-(1-benzylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 46341484
N-(1-ethylpiperidin-4-yl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 146131304
2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325791

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide (CID 139012582) is N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide is COc1cc(CN2CCC(NC(=O)c3cn[nH]c3-c3cnn(C)c3)C2)cc(OC)c1.
What is the InChIKey of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is AVQPTLAPRUJIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-26-12-15(9-23-26)20-19(10-22-25-20)21(28)24-16-4-5-27(13-16)11-14-6-17(29-2)8-18(7-14)30-3/h6-10,12,16H,4-5,11,13H2,1-3H3,(H,22,25)(H,24,28).
What are the key properties of N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide?
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 139012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).