N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H25ClN4O2 — CID 44579648

IUPACN-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccc(Cl)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIInChI=1S/C25H25ClN4O2/c1-16(2)18-4-6-19(7-5-18)23-15-29-30-17(3)22(14-28-24(23)30)25(31)27-12-13-32-21-10-8-20(26)9-11-21/h4-11,14-16H,12-13H2,1-3H3,(H,27,31)
InChIKeyUDPLOYMVEYOVLV-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.29
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 44579648) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID44579648
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccc(Cl)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIInChI=1S/C25H25ClN4O2/c1-16(2)18-4-6-19(7-5-18)23-15-29-30-17(3)22(14-28-24(23)30)25(31)27-12-13-32-21-10-8-20(26)9-11-21/h4-11,14-16H,12-13H2,1-3H3,(H,27,31)
InChIKeyUDPLOYMVEYOVLV-UHFFFAOYSA-N
XLogP5.29
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 44579648) is N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOc2ccc(Cl)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UDPLOYMVEYOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-16(2)18-4-6-19(7-5-18)23-15-29-30-17(3)22(14-28-24(23)30)25(31)27-12-13-32-21-10-8-20(26)9-11-21/h4-11,14-16H,12-13H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-7-methyl-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 44579648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).