N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C28H30ClN5O4 — CID 20867396

IUPACN-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4c(Cl)cc(OC)cc4OC)cn3n2)cc1
InChIInChI=1S/C28H30ClN5O4/c1-4-38-19-7-5-17(6-8-19)23-15-25-31-26(18-9-11-30-12-10-18)21(16-34(25)33-23)28(35)32-27-22(29)13-20(36-2)14-24(27)37-3/h5-8,13-16,18,30H,4,9-12H2,1-3H3,(H,32,35)
InChIKeyLXOZZJWIOSVSOG-UHFFFAOYSA-N
MW536.03 g/mol
LogP5.18
Rot. Bonds8

About N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 20867396) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID20867396
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC NameN-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4c(Cl)cc(OC)cc4OC)cn3n2)cc1
InChIInChI=1S/C28H30ClN5O4/c1-4-38-19-7-5-17(6-8-19)23-15-25-31-26(18-9-11-30-12-10-18)21(16-34(25)33-23)28(35)32-27-22(29)13-20(36-2)14-24(27)37-3/h5-8,13-16,18,30H,4,9-12H2,1-3H3,(H,32,35)
InChIKeyLXOZZJWIOSVSOG-UHFFFAOYSA-N
XLogP5.18
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 20867396) is N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4c(Cl)cc(OC)cc4OC)cn3n2)cc1.
What is the InChIKey of N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LXOZZJWIOSVSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-4-38-19-7-5-17(6-8-19)23-15-25-31-26(18-9-11-30-12-10-18)21(16-34(25)33-23)28(35)32-27-22(29)13-20(36-2)14-24(27)37-3/h5-8,13-16,18,30H,4,9-12H2,1-3H3,(H,32,35).
What are the key properties of N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20867396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).