3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide

C23H28N6O3 — CID 71796749

IUPAC3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(c4ncccn4)CC3)n(C)n2)c1
InChIInChI=1S/C23H28N6O3/c1-28-20(14-19(27-28)18-13-17(31-2)5-6-21(18)32-3)22(30)26-15-16-7-11-29(12-8-16)23-24-9-4-10-25-23/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3,(H,26,30)
InChIKeyLHYQOCMQZWOQAC-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.54
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 71796749) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID71796749
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(c4ncccn4)CC3)n(C)n2)c1
InChIInChI=1S/C23H28N6O3/c1-28-20(14-19(27-28)18-13-17(31-2)5-6-21(18)32-3)22(30)26-15-16-7-11-29(12-8-16)23-24-9-4-10-25-23/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3,(H,26,30)
InChIKeyLHYQOCMQZWOQAC-UHFFFAOYSA-N
XLogP2.54
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide (CID 71796749) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(c4ncccn4)CC3)n(C)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is LHYQOCMQZWOQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28-20(14-19(27-28)18-13-17(31-2)5-6-21(18)32-3)22(30)26-15-16-7-11-29(12-8-16)23-24-9-4-10-25-23/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3,(H,26,30).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71796749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).