N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

C22H22N4O3 — CID 171141571

IUPACN-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESO=C(COc1ccccc1)NC1Cc2c(C(=O)NCc3ccccc3)cnn2C1
InChIInChI=1S/C22H22N4O3/c27-21(15-29-18-9-5-2-6-10-18)25-17-11-20-19(13-24-26(20)14-17)22(28)23-12-16-7-3-1-4-8-16/h1-10,13,17H,11-12,14-15H2,(H,23,28)(H,25,27)
InChIKeyDJQGOYYSKUWNIB-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.93
Rot. Bonds7

About N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (PubChem CID 171141571) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
PubChem CID171141571
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESO=C(COc1ccccc1)NC1Cc2c(C(=O)NCc3ccccc3)cnn2C1
InChIInChI=1S/C22H22N4O3/c27-21(15-29-18-9-5-2-6-10-18)25-17-11-20-19(13-24-26(20)14-17)22(28)23-12-16-7-3-1-4-8-16/h1-10,13,17H,11-12,14-15H2,(H,23,28)(H,25,27)
InChIKeyDJQGOYYSKUWNIB-UHFFFAOYSA-N
XLogP1.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-[(2-pyridin-3-ylacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
CID 171144578
N-benzyl-5-[(2-methylpyridine-3-carbonyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
CID 171144573
N-benzyl-5-[(2-methylpyridine-4-carbonyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
CID 171144581
N-benzyl-5-[(1-ethylpyrazole-4-carbonyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
CID 171144600
2-[4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 46037614
5-(acetamidomethyl)-N-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 166200358
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 26397202
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 7563674
N-(4-oxocyclohexyl)-2-phenoxyacetamide
CID 43652791
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
2-(4-aminophenoxy)-N-(1-benzylpiperidin-3-yl)acetamide
CID 113239292

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (CID 171141571) is N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is O=C(COc1ccccc1)NC1Cc2c(C(=O)NCc3ccccc3)cnn2C1.
What is the InChIKey of N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The InChIKey is DJQGOYYSKUWNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(15-29-18-9-5-2-6-10-18)25-17-11-20-19(13-24-26(20)14-17)22(28)23-12-16-7-3-1-4-8-16/h1-10,13,17H,11-12,14-15H2,(H,23,28)(H,25,27).
What are the key properties of N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is sourced from PubChem (CID 171141571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).