(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate

C19H12ClN3O2 — CID 167907964

IUPAC(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1nn2cccnc2c1Cl
InChIInChI=1S/C19H12ClN3O2/c20-16-17(22-23-12-4-11-21-18(16)23)19(24)25-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-12H
InChIKeyBZHJRVYKKJZCQH-UHFFFAOYSA-N
MW349.78 g/mol
LogP4.27
Rot. Bonds3

About (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate

(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 167907964) has the molecular formula C19H12ClN3O2 and a molecular weight of 349.78 g/mol. Its IUPAC name is (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID167907964
Molecular FormulaC19H12ClN3O2
Molecular Weight349.78 g/mol
Exact Mass349.06
IUPAC Name(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1nn2cccnc2c1Cl
InChIInChI=1S/C19H12ClN3O2/c20-16-17(22-23-12-4-11-21-18(16)23)19(24)25-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-12H
InChIKeyBZHJRVYKKJZCQH-UHFFFAOYSA-N
XLogP4.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 167907964) is (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(Oc1ccc(-c2ccccc2)cc1)c1nn2cccnc2c1Cl.
What is the InChIKey of (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BZHJRVYKKJZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2/c20-16-17(22-23-12-4-11-21-18(16)23)19(24)25-15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-12H.
What are the key properties of (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate?
(4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 349.78 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 167907964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).