N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine

C22H31N5O2 — CID 3229976

IUPACN-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1NCCCN(C)C
InChIInChI=1S/C22H31N5O2/c1-7-19-15(2)24-21-14-20(16-11-17(28-5)13-18(12-16)29-6)25-27(21)22(19)23-9-8-10-26(3)4/h11-14,23H,7-10H2,1-6H3
InChIKeyGBUXVCCRURRXFA-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.65
Rot. Bonds9

About N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3229976) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3229976
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1NCCCN(C)C
InChIInChI=1S/C22H31N5O2/c1-7-19-15(2)24-21-14-20(16-11-17(28-5)13-18(12-16)29-6)25-27(21)22(19)23-9-8-10-26(3)4/h11-14,23H,7-10H2,1-6H3
InChIKeyGBUXVCCRURRXFA-UHFFFAOYSA-N
XLogP3.65
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine (CID 3229976) is N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine is CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1NCCCN(C)C.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GBUXVCCRURRXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-7-19-15(2)24-21-14-20(16-11-17(28-5)13-18(12-16)29-6)25-27(21)22(19)23-9-8-10-26(3)4/h11-14,23H,7-10H2,1-6H3.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 397.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3229976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).