N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H21ClN4O2 — CID 135548712

IUPACN-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(C2=CC(c3ccccc3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1
InChIInChI=1S/C26H21ClN4O2/c1-33-21-9-5-8-18(14-21)23-15-24(17-6-3-2-4-7-17)31-25(30-23)22(16-28-31)26(32)29-20-12-10-19(27)11-13-20/h2-16,24,30H,1H3,(H,29,32)
InChIKeyXLDDDKBVBNGQMJ-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.85
Rot. Bonds5

About N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135548712) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135548712
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC NameN-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(C2=CC(c3ccccc3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1
InChIInChI=1S/C26H21ClN4O2/c1-33-21-9-5-8-18(14-21)23-15-24(17-6-3-2-4-7-17)31-25(30-23)22(16-28-31)26(32)29-20-12-10-19(27)11-13-20/h2-16,24,30H,1H3,(H,29,32)
InChIKeyXLDDDKBVBNGQMJ-UHFFFAOYSA-N
XLogP5.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135548712) is N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(C2=CC(c3ccccc3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1.
What is the InChIKey of N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XLDDDKBVBNGQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-33-21-9-5-8-18(14-21)23-15-24(17-6-3-2-4-7-17)31-25(30-23)22(16-28-31)26(32)29-20-12-10-19(27)11-13-20/h2-16,24,30H,1H3,(H,29,32).
What are the key properties of N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135548712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).