(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone

C23H17F4N5O3 — CID 1164940

IUPAC(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C23H17F4N5O3/c24-15-4-1-3-14(11-15)21(33)30-6-8-31(9-7-30)22(34)17-13-20-28-16(18-5-2-10-35-18)12-19(23(25,26)27)32(20)29-17/h1-5,10-13H,6-9H2
InChIKeyKDUGCZNZQXKNEO-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.75
Rot. Bonds3

About (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone

(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 1164940) has the molecular formula C23H17F4N5O3 and a molecular weight of 487.41 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
PubChem CID1164940
Molecular FormulaC23H17F4N5O3
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C23H17F4N5O3/c24-15-4-1-3-14(11-15)21(33)30-6-8-31(9-7-30)22(34)17-13-20-28-16(18-5-2-10-35-18)12-19(23(25,26)27)32(20)29-17/h1-5,10-13H,6-9H2
InChIKeyKDUGCZNZQXKNEO-UHFFFAOYSA-N
XLogP3.75
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone (CID 1164940) is (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone?
The InChIKey is KDUGCZNZQXKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3/c24-15-4-1-3-14(11-15)21(33)30-6-8-31(9-7-30)22(34)17-13-20-28-16(18-5-2-10-35-18)12-19(23(25,26)27)32(20)29-17/h1-5,10-13H,6-9H2.
What are the key properties of (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 487.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1164940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).