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

C27H29Cl2N5O2 — CID 44522295

IUPACN-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
SMILESCCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4ccc(C)cc4Cl)cn3n2)cc1.Cl
InChIInChI=1S/C27H28ClN5O2.ClH/c1-3-35-20-7-5-18(6-8-20)24-15-25-31-26(19-10-12-29-13-11-19)21(16-33(25)32-24)27(34)30-23-9-4-17(2)14-22(23)28;/h4-9,14-16,19,29H,3,10-13H2,1-2H3,(H,30,34);1H
InChIKeyDFFHZKLTSMCNLA-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.90
Rot. Bonds6

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

N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride (PubChem CID 44522295) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
PubChem CID44522295
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
SMILESCCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4ccc(C)cc4Cl)cn3n2)cc1.Cl
InChIInChI=1S/C27H28ClN5O2.ClH/c1-3-35-20-7-5-18(6-8-20)24-15-25-31-26(19-10-12-29-13-11-19)21(16-33(25)32-24)27(34)30-23-9-4-17(2)14-22(23)28;/h4-9,14-16,19,29H,3,10-13H2,1-2H3,(H,30,34);1H
InChIKeyDFFHZKLTSMCNLA-UHFFFAOYSA-N
XLogP5.90
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride (CID 44522295) is N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride is CCOc1ccc(-c2cc3nc(C4CCNCC4)c(C(=O)Nc4ccc(C)cc4Cl)cn3n2)cc1.Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride?
The InChIKey is DFFHZKLTSMCNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2.ClH/c1-3-35-20-7-5-18(6-8-20)24-15-25-31-26(19-10-12-29-13-11-19)21(16-33(25)32-24)27(34)30-23-9-4-17(2)14-22(23)28;/h4-9,14-16,19,29H,3,10-13H2,1-2H3,(H,30,34);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride?
N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride has a molecular weight of 526.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride is sourced from PubChem (CID 44522295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).