ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C29H39N5O4 — CID 142918463

IUPACethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCN(CCC)C(=O)OCC.CCCOc1cccc(-c2cc(-c3cc4n(n3)CCNC4=O)ccn2)c1
InChIInChI=1S/C20H20N4O2.C9H19NO2/c1-2-10-26-16-5-3-4-14(11-16)17-12-15(6-7-21-17)18-13-19-20(25)22-8-9-24(19)23-18;1-4-7-10(8-5-2)9(11)12-6-3/h3-7,11-13H,2,8-10H2,1H3,(H,22,25);4-8H2,1-3H3
InChIKeyUYPMXUNVJOGTDX-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.41
Rot. Bonds10

About ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 142918463) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Nameethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID142918463
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Nameethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCN(CCC)C(=O)OCC.CCCOc1cccc(-c2cc(-c3cc4n(n3)CCNC4=O)ccn2)c1
InChIInChI=1S/C20H20N4O2.C9H19NO2/c1-2-10-26-16-5-3-4-14(11-16)17-12-15(6-7-21-17)18-13-19-20(25)22-8-9-24(19)23-18;1-4-7-10(8-5-2)9(11)12-6-3/h3-7,11-13H,2,8-10H2,1H3,(H,22,25);4-8H2,1-3H3
InChIKeyUYPMXUNVJOGTDX-UHFFFAOYSA-N
XLogP5.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 142918463) is ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCN(CCC)C(=O)OCC.CCCOc1cccc(-c2cc(-c3cc4n(n3)CCNC4=O)ccn2)c1.
What is the InChIKey of ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is UYPMXUNVJOGTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C9H19NO2/c1-2-10-26-16-5-3-4-14(11-16)17-12-15(6-7-21-17)18-13-19-20(25)22-8-9-24(19)23-18;1-4-7-10(8-5-2)9(11)12-6-3/h3-7,11-13H,2,8-10H2,1H3,(H,22,25);4-8H2,1-3H3.
What are the key properties of ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 521.66 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-dipropylcarbamate;2-[2-(3-propoxyphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 142918463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).