N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H19ClF3N5O3 — CID 25074326

IUPACN-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnn2c(C)c(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12
InChIInChI=1S/C20H19ClF3N5O3/c1-11-14(7-13-3-4-16(21)17(8-13)32-20(22,23)24)9-27-18-15(10-28-29(11)18)19(31)26-6-5-25-12(2)30/h3-4,8-10H,5-7H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyRUJPZBZKEQUGCD-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.05
Rot. Bonds7

About N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25074326) has the molecular formula C20H19ClF3N5O3 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25074326
Molecular FormulaC20H19ClF3N5O3
Molecular Weight469.85 g/mol
Exact Mass469.11
IUPAC NameN-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnn2c(C)c(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12
InChIInChI=1S/C20H19ClF3N5O3/c1-11-14(7-13-3-4-16(21)17(8-13)32-20(22,23)24)9-27-18-15(10-28-29(11)18)19(31)26-6-5-25-12(2)30/h3-4,8-10H,5-7H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyRUJPZBZKEQUGCD-UHFFFAOYSA-N
XLogP3.05
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25074326) is N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)NCCNC(=O)c1cnn2c(C)c(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12.
What is the InChIKey of N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RUJPZBZKEQUGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3/c1-11-14(7-13-3-4-16(21)17(8-13)32-20(22,23)24)9-27-18-15(10-28-29(11)18)19(31)26-6-5-25-12(2)30/h3-4,8-10H,5-7H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 469.85 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25074326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).