2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal

C25H29Cl2N5O3 — CID 144736249

IUPAC2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal
SMILESC=CC=O.CN.CNc1ccccc1C1CCNc2c(C=O)c(-c3cc(Cl)c(OC)c(Cl)c3)nn21
InChIInChI=1S/C21H20Cl2N4O2.C3H4O.CH5N/c1-24-17-6-4-3-5-13(17)18-7-8-25-21-14(11-28)19(26-27(18)21)12-9-15(22)20(29-2)16(23)10-12;1-2-3-4;1-2/h3-6,9-11,18,24-25H,7-8H2,1-2H3;2-3H,1H2;2H2,1H3
InChIKeyYLQAPUZJZPHGSC-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.07
Rot. Bonds6

About 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal

2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal (PubChem CID 144736249) has the molecular formula C25H29Cl2N5O3 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal
PubChem CID144736249
Molecular FormulaC25H29Cl2N5O3
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal
SMILESC=CC=O.CN.CNc1ccccc1C1CCNc2c(C=O)c(-c3cc(Cl)c(OC)c(Cl)c3)nn21
InChIInChI=1S/C21H20Cl2N4O2.C3H4O.CH5N/c1-24-17-6-4-3-5-13(17)18-7-8-25-21-14(11-28)19(26-27(18)21)12-9-15(22)20(29-2)16(23)10-12;1-2-3-4;1-2/h3-6,9-11,18,24-25H,7-8H2,1-2H3;2-3H,1H2;2H2,1H3
InChIKeyYLQAPUZJZPHGSC-UHFFFAOYSA-N
XLogP5.07
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal?
The IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal (CID 144736249) is 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal.
What is the SMILES notation for 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal?
The canonical SMILES for 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal is C=CC=O.CN.CNc1ccccc1C1CCNc2c(C=O)c(-c3cc(Cl)c(OC)c(Cl)c3)nn21.
What is the InChIKey of 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal?
The InChIKey is YLQAPUZJZPHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2.C3H4O.CH5N/c1-24-17-6-4-3-5-13(17)18-7-8-25-21-14(11-28)19(26-27(18)21)12-9-15(22)20(29-2)16(23)10-12;1-2-3-4;1-2/h3-6,9-11,18,24-25H,7-8H2,1-2H3;2-3H,1H2;2H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal?
2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal has a molecular weight of 518.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal is sourced from PubChem (CID 144736249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).