methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

C16H21N5O3 — CID 154881344

IUPACmethyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1CC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H21N5O3/c1-24-15(23)14-11-7-18-20-12(11)8-21(14)9-13(22)19-16(10-17)5-3-2-4-6-16/h7,14H,2-6,8-9H2,1H3,(H,18,20)(H,19,22)
InChIKeyLFUSEYHKYQMSPY-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.78
Rot. Bonds4

About methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 154881344) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID154881344
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1CC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H21N5O3/c1-24-15(23)14-11-7-18-20-12(11)8-21(14)9-13(22)19-16(10-17)5-3-2-4-6-16/h7,14H,2-6,8-9H2,1H3,(H,18,20)(H,19,22)
InChIKeyLFUSEYHKYQMSPY-UHFFFAOYSA-N
XLogP0.78
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate with MolForge

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Related Compounds

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N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
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CID 94632936
N-(1-cyanocyclohexyl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 129346017
N-(1-cyanocyclopentyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104474
N-(1-cyanocyclopentyl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 154881344) is methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is COC(=O)C1c2cn[nH]c2CN1CC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is LFUSEYHKYQMSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-24-15(23)14-11-7-18-20-12(11)8-21(14)9-13(22)19-16(10-17)5-3-2-4-6-16/h7,14H,2-6,8-9H2,1H3,(H,18,20)(H,19,22).
What are the key properties of methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 154881344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).